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147920-14-7 | Carbamic acid, [2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-, methyl ester (9CI)
CAS No: 147920-14-7 Catalog No: AG001FAS MDL No:
Product Description
Catalog Number:
AG001FAS
Chemical Name:
Carbamic acid, [2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-, methyl ester (9CI)
CAS Number:
147920-14-7
Molecular Formula:
C23H28N6O3
Molecular Weight:
436.5068
IUPAC Name:
methyl N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]carbamate
InChI:
InChI=1S/C23H28N6O3/c1-15(2)25-19-5-4-8-24-21(19)28-9-11-29(12-10-28)22(30)20-14-16-13-17(26-23(31)32-3)6-7-18(16)27-20/h4-8,13-15,25,27H,9-12H2,1-3H3,(H,26,31)
InChI Key:
RJAJNEQIFMJEIK-UHFFFAOYSA-N
SMILES:
COC(=O)Nc1ccc2c(c1)cc([nH]2)C(=O)N1CCN(CC1)c1ncccc1NC(C)C
Properties
Complexity:
654
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
436.222g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
436.516g/mol
Monoisotopic Mass:
436.222g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Bis(heteroaryl)piperazine (BHAP) reverse transcriptase inhibitors: structure-activity relationships of novel substituted indole analogues and the identification of 1-[(5-methanesulfonamido-1H-indol-2-yl)-carbonyl]-4-[3- [(1-methylethyl)amino]-pyridinyl]piperazine monomethanesulfonate (U-90152S), a second-generation clinical candidate. | Journal of medicinal chemistry 19930514 |
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