1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C20H14N2O3 — CID 53318996

IUPAC1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C20H14N2O3/c1-11-6-8-12(9-7-11)19(23)18-17-14(10-16(22-18)20(24)25)13-4-2-3-5-15(13)21-17/h2-10,21H,1H3,(H,24,25)
InChIKeyXCPNDPUVUSNBQY-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.95
Rot. Bonds3

About 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 53318996) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID53318996
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C20H14N2O3/c1-11-6-8-12(9-7-11)19(23)18-17-14(10-16(22-18)20(24)25)13-4-2-3-5-15(13)21-17/h2-10,21H,1H3,(H,24,25)
InChIKeyXCPNDPUVUSNBQY-UHFFFAOYSA-N
XLogP3.95
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 53318996) is 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is Cc1ccc(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is XCPNDPUVUSNBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c1-11-6-8-12(9-7-11)19(23)18-17-14(10-16(22-18)20(24)25)13-4-2-3-5-15(13)21-17/h2-10,21H,1H3,(H,24,25).
What are the key properties of 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 53318996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).