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

C22H19N3O4 — CID 6217394

IUPAC3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
SMILESCc1nc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H19N3O4/c1-12-20-16(15-4-2-3-5-17(15)24-20)11-18(23-12)21(27)25-19(22(28)29)10-13-6-8-14(26)9-7-13/h2-9,11,19,24,26H,10H2,1H3,(H,25,27)(H,28,29)
InChIKeyKRCOTELWQZEADE-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.16
Rot. Bonds5

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

3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid (PubChem CID 6217394) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
PubChem CID6217394
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
SMILESCc1nc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H19N3O4/c1-12-20-16(15-4-2-3-5-17(15)24-20)11-18(23-12)21(27)25-19(22(28)29)10-13-6-8-14(26)9-7-13/h2-9,11,19,24,26H,10H2,1H3,(H,25,27)(H,28,29)
InChIKeyKRCOTELWQZEADE-UHFFFAOYSA-N
XLogP3.16
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6216968
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
1-methyl-N-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6235992
3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217181
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217109
N-hydroxy-4-[[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]methyl]benzamide
CID 86342534
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
3-(4-hydroxyphenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 43209778
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6236147

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid (CID 6217394) is 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid is Cc1nc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid?
The InChIKey is KRCOTELWQZEADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-12-20-16(15-4-2-3-5-17(15)24-20)11-18(23-12)21(27)25-19(22(28)29)10-13-6-8-14(26)9-7-13/h2-9,11,19,24,26H,10H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid has a molecular weight of 389.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 6217394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).