3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid

C22H19N3O3S — CID 6217181

IUPAC3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
SMILESCSCC(NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C22H19N3O3S/c1-29-12-18(22(27)28)25-21(26)17-11-15-14-9-5-6-10-16(14)23-20(15)19(24-17)13-7-3-2-4-8-13/h2-11,18,23H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyHSAZSDNWXDZMDY-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.93
Rot. Bonds6

About 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid

3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid (PubChem CID 6217181) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
PubChem CID6217181
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
SMILESCSCC(NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C22H19N3O3S/c1-29-12-18(22(27)28)25-21(26)17-11-15-14-9-5-6-10-16(14)23-20(15)19(24-17)13-7-3-2-4-8-13/h2-11,18,23H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyHSAZSDNWXDZMDY-UHFFFAOYSA-N
XLogP3.93
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6235846
2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6236147
5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid
CID 6235704
1-(4-chlorophenyl)-N-ethyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172750422
1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide
CID 141453848
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217394
benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266926
benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate
CID 141266925
N-(2-aminoethyl)-1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 153312546
N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 166760645

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid (CID 6217181) is 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid is CSCC(NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid?
The InChIKey is HSAZSDNWXDZMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-29-12-18(22(27)28)25-21(26)17-11-15-14-9-5-6-10-16(14)23-20(15)19(24-17)13-7-3-2-4-8-13/h2-11,18,23H,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid?
3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid has a molecular weight of 405.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 6217181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).