9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

C29H26N2O2 — CID 162426283

IUPAC9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESN#Cc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCC(CCc2ccccc2)C3)c1
InChIInChI=1S/C29H26N2O2/c30-18-22-8-4-9-23(16-22)19-31-27-17-21(13-12-20-6-2-1-3-7-20)14-15-24(27)25-10-5-11-26(28(25)31)29(32)33/h1-11,16,21H,12-15,17,19H2,(H,32,33)
InChIKeyVTPVJHOQPJYMBA-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.00
Rot. Bonds6

About 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (PubChem CID 162426283) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.

Molecular Properties

Compound Name9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
PubChem CID162426283
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESN#Cc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCC(CCc2ccccc2)C3)c1
InChIInChI=1S/C29H26N2O2/c30-18-22-8-4-9-23(16-22)19-31-27-17-21(13-12-20-6-2-1-3-7-20)14-15-24(27)25-10-5-11-26(28(25)31)29(32)33/h1-11,16,21H,12-15,17,19H2,(H,32,33)
InChIKeyVTPVJHOQPJYMBA-UHFFFAOYSA-N
XLogP6.00
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The IUPAC name of 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (CID 162426283) is 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.
What is the SMILES notation for 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The canonical SMILES for 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is N#Cc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCC(CCc2ccccc2)C3)c1.
What is the InChIKey of 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The InChIKey is VTPVJHOQPJYMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2/c30-18-22-8-4-9-23(16-22)19-31-27-17-21(13-12-20-6-2-1-3-7-20)14-15-24(27)25-10-5-11-26(28(25)31)29(32)33/h1-11,16,21H,12-15,17,19H2,(H,32,33).
What are the key properties of 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is sourced from PubChem (CID 162426283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).