1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C25H18N2O2 — CID 175115962

IUPAC1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2Cc2ccccc2)n1
InChIInChI=1S/C25H18N2O2/c28-25(29)22-15-20-19-12-6-7-13-21(19)26-24(20)23(27-22)18-11-5-4-10-17(18)14-16-8-2-1-3-9-16/h1-13,15,26H,14H2,(H,28,29)
InChIKeyHWBVLJRBEGCTLQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.67
Rot. Bonds4

About 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 175115962) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID175115962
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2Cc2ccccc2)n1
InChIInChI=1S/C25H18N2O2/c28-25(29)22-15-20-19-12-6-7-13-21(19)26-24(20)23(27-22)18-11-5-4-10-17(18)14-16-8-2-1-3-9-16/h1-13,15,26H,14H2,(H,28,29)
InChIKeyHWBVLJRBEGCTLQ-UHFFFAOYSA-N
XLogP5.67
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 175115962) is 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2Cc2ccccc2)n1.
What is the InChIKey of 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is HWBVLJRBEGCTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2/c28-25(29)22-15-20-19-12-6-7-13-21(19)26-24(20)23(27-22)18-11-5-4-10-17(18)14-16-8-2-1-3-9-16/h1-13,15,26H,14H2,(H,28,29).
What are the key properties of 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 175115962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).