2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C24H23N3O4S — CID 6236147

IUPAC2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccccc1-c1nc(C(=O)NC(CCSC)C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C24H23N3O4S/c1-31-20-10-6-4-8-15(20)21-22-16(14-7-3-5-9-17(14)25-22)13-19(26-21)23(28)27-18(24(29)30)11-12-32-2/h3-10,13,18,25H,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyHSQTVDMKBXFLBD-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.33
Rot. Bonds8

About 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 6236147) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID6236147
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccccc1-c1nc(C(=O)NC(CCSC)C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C24H23N3O4S/c1-31-20-10-6-4-8-15(20)21-22-16(14-7-3-5-9-17(14)25-22)13-19(26-21)23(28)27-18(24(29)30)11-12-32-2/h3-10,13,18,25H,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyHSQTVDMKBXFLBD-UHFFFAOYSA-N
XLogP4.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6235846
3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217181
2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 6217243
5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid
CID 6235704
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid
CID 159018259
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217394
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6216968

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 6236147) is 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is COc1ccccc1-c1nc(C(=O)NC(CCSC)C(=O)O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HSQTVDMKBXFLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-31-20-10-6-4-8-15(20)21-22-16(14-7-3-5-9-17(14)25-22)13-19(26-21)23(28)27-18(24(29)30)11-12-32-2/h3-10,13,18,25H,11-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 449.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6236147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).