3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid

C16H14N2O4 — CID 102442322

IUPAC3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(CCC(=O)O)n1
InChIInChI=1S/C16H14N2O4/c1-22-16(21)13-8-10-9-4-2-3-5-11(9)18-15(10)12(17-13)6-7-14(19)20/h2-5,8,18H,6-7H2,1H3,(H,19,20)
InChIKeyFTVPJLFCBQPUNI-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.52
Rot. Bonds4

About 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid

3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid (PubChem CID 102442322) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
PubChem CID102442322
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(CCC(=O)O)n1
InChIInChI=1S/C16H14N2O4/c1-22-16(21)13-8-10-9-4-2-3-5-11(9)18-15(10)12(17-13)6-7-14(19)20/h2-5,8,18H,6-7H2,1H3,(H,19,20)
InChIKeyFTVPJLFCBQPUNI-UHFFFAOYSA-N
XLogP2.52
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50936859
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528427
methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528423
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 169185947
methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204520
methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 133064076
1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 168876269

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The IUPAC name of 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid (CID 102442322) is 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid is COC(=O)c1cc2c([nH]c3ccccc32)c(CCC(=O)O)n1.
What is the InChIKey of 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The InChIKey is FTVPJLFCBQPUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-22-16(21)13-8-10-9-4-2-3-5-11(9)18-15(10)12(17-13)6-7-14(19)20/h2-5,8,18H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid has a molecular weight of 298.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid is sourced from PubChem (CID 102442322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).