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119377-09-2 | 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-(3-pyridinyl)-, propyl ester
CAS No: 119377-09-2 Catalog No: AG000IOE MDL No:
Product Description
Catalog Number:
AG000IOE
Chemical Name:
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-(3-pyridinyl)-, propyl ester
CAS Number:
119377-09-2
Molecular Formula:
C20H21N3O2
Molecular Weight:
335.3996
IUPAC Name:
propyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
InChI:
InChI=1S/C20H21N3O2/c1-2-10-25-20(24)17-11-15-14-7-3-4-8-16(14)22-19(15)18(23-17)13-6-5-9-21-12-13/h3-9,12,17-18,22-23H,2,10-11H2,1H3
InChI Key:
SFNHFBPEJWZZQM-UHFFFAOYSA-N
SMILES:
CCCOC(=O)C1NC(c2cccnc2)c2c(C1)c1ccccc1[nH]2
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.163g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
335.407g/mol
Monoisotopic Mass:
335.163g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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