4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid

C24H22N2O5 — CID 159018259

IUPAC4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(C(=O)CC(C)C(=O)O)cc3c2[nH]c2ccccc23)cc1OC
InChIInChI=1S/C24H22N2O5/c1-13(24(28)29)10-19(27)18-12-16-15-6-4-5-7-17(15)25-23(16)22(26-18)14-8-9-20(30-2)21(11-14)31-3/h4-9,11-13,25H,10H2,1-3H3,(H,28,29)
InChIKeyJTJBCGPOTSYQPN-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.69
Rot. Bonds7

About 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid

4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 159018259) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid
PubChem CID159018259
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(C(=O)CC(C)C(=O)O)cc3c2[nH]c2ccccc23)cc1OC
InChIInChI=1S/C24H22N2O5/c1-13(24(28)29)10-19(27)18-12-16-15-6-4-5-7-17(15)25-23(16)22(26-18)14-8-9-20(30-2)21(11-14)31-3/h4-9,11-13,25H,10H2,1-3H3,(H,28,29)
InChIKeyJTJBCGPOTSYQPN-UHFFFAOYSA-N
XLogP4.69
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 141298361
[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl] carbamate
CID 175035016
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
1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 71528865
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
3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217181
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
1-(4-methoxyphenyl)-N-(propan-2-ylideneamino)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 57392198

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid (CID 159018259) is 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid is COc1ccc(-c2nc(C(=O)CC(C)C(=O)O)cc3c2[nH]c2ccccc23)cc1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is JTJBCGPOTSYQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-13(24(28)29)10-19(27)18-12-16-15-6-4-5-7-17(15)25-23(16)22(26-18)14-8-9-20(30-2)21(11-14)31-3/h4-9,11-13,25H,10H2,1-3H3,(H,28,29).
What are the key properties of 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid?
4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 418.45 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 159018259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).