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75304-04-0 | 9H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-ethyl-, methyl ester
CAS No: 75304-04-0 Catalog No: AG005CL1 MDL No:
Product Description
Catalog Number:
AG005CL1
Chemical Name:
9H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-ethyl-, methyl ester
CAS Number:
75304-04-0
Molecular Formula:
C15H14N2O2
Molecular Weight:
254.2839
IUPAC Name:
methyl 1-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate
InChI:
InChI=1S/C15H14N2O2/c1-3-11-14-10(8-13(16-11)15(18)19-2)9-6-4-5-7-12(9)17-14/h4-8,17H,3H2,1-2H3
InChI Key:
VPBWRTLHSGJYAL-UHFFFAOYSA-N
SMILES:
COC(=O)c1nc(CC)c2c(c1)c1ccccc1[nH]2
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.106g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.289g/mol
Monoisotopic Mass:
254.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| 3D and quantum QSAR of non-benzodiazepine compounds. | European journal of medicinal chemistry 20081101 |
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