2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid

C24H23N3O6 — CID 6217243

IUPAC2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCOc1ccc(OC)c(-c2nc(C(=O)NC(C(=O)O)C(C)O)cc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C24H23N3O6/c1-12(28)20(24(30)31)27-23(29)18-11-15-14-6-4-5-7-17(14)25-21(15)22(26-18)16-10-13(32-2)8-9-19(16)33-3/h4-12,20,25,28H,1-3H3,(H,27,29)(H,30,31)
InChIKeyVFNHTIFIDYRBOA-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.96
Rot. Bonds7

About 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid

2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 6217243) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID6217243
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCOc1ccc(OC)c(-c2nc(C(=O)NC(C(=O)O)C(C)O)cc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C24H23N3O6/c1-12(28)20(24(30)31)27-23(29)18-11-15-14-6-4-5-7-17(14)25-21(15)22(26-18)16-10-13(32-2)8-9-19(16)33-3/h4-12,20,25,28H,1-3H3,(H,27,29)(H,30,31)
InChIKeyVFNHTIFIDYRBOA-UHFFFAOYSA-N
XLogP2.96
TPSA133.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6236147
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
2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6235846
5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid
CID 6235704
1-(4-methoxyphenyl)-N-(propan-2-ylideneamino)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 57392198
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-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217429
1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 71528865
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid (CID 6217243) is 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid is COc1ccc(OC)c(-c2nc(C(=O)NC(C(=O)O)C(C)O)cc3c2[nH]c2ccccc23)c1.
What is the InChIKey of 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is VFNHTIFIDYRBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-12(28)20(24(30)31)27-23(29)18-11-15-14-6-4-5-7-17(14)25-21(15)22(26-18)16-10-13(32-2)8-9-19(16)33-3/h4-12,20,25,28H,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid?
2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 449.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 6217243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).