1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

C19H12N2O3 — CID 53325014

IUPAC1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccccc2)n1
InChIInChI=1S/C19H12N2O3/c22-18(11-6-2-1-3-7-11)17-16-13(10-15(21-17)19(23)24)12-8-4-5-9-14(12)20-16/h1-10,20H,(H,23,24)
InChIKeyNAILBXPDNRIENT-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.65
Rot. Bonds3

About 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 53325014) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID53325014
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccccc2)n1
InChIInChI=1S/C19H12N2O3/c22-18(11-6-2-1-3-7-11)17-16-13(10-15(21-17)19(23)24)12-8-4-5-9-14(12)20-16/h1-10,20H,(H,23,24)
InChIKeyNAILBXPDNRIENT-UHFFFAOYSA-N
XLogP3.65
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 53325014) is 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccccc2)n1.
What is the InChIKey of 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is NAILBXPDNRIENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3/c22-18(11-6-2-1-3-7-11)17-16-13(10-15(21-17)19(23)24)12-8-4-5-9-14(12)20-16/h1-10,20H,(H,23,24).
What are the key properties of 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 53325014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).