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

C14H12N2O2 — CID 5375436

IUPAC3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
SMILESO=C(O)CCc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)
InChIKeyCNUHEVWYPKFJHH-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.73
Rot. Bonds3

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

3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid (PubChem CID 5375436) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
PubChem CID5375436
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
SMILESO=C(O)CCc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)
InChIKeyCNUHEVWYPKFJHH-UHFFFAOYSA-N
XLogP2.73
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The IUPAC name of 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid (CID 5375436) is 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid.
What is the SMILES notation for 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The canonical SMILES for 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid is O=C(O)CCc1nccc2c1[nH]c1ccccc12.
What is the InChIKey of 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The InChIKey is CNUHEVWYPKFJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18).
What are the key properties of 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid has a molecular weight of 240.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid is sourced from PubChem (CID 5375436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).