2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid

C29H24N2O2 — CID 90685061

IUPAC2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid
SMILESN#CC(=CC=Cc1ccc2c(c1)C1CCCC1N2c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H24N2O2/c30-19-23(29(32)33)9-4-6-20-12-17-28-26(18-20)25-10-5-11-27(25)31(28)24-15-13-22(14-16-24)21-7-2-1-3-8-21/h1-4,6-9,12-18,25,27H,5,10-11H2,(H,32,33)
InChIKeyQGOLARKYYLHVAW-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.69
Rot. Bonds5

About 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid

2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid (PubChem CID 90685061) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid
PubChem CID90685061
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Name2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid
SMILESN#CC(=CC=Cc1ccc2c(c1)C1CCCC1N2c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H24N2O2/c30-19-23(29(32)33)9-4-6-20-12-17-28-26(18-20)25-10-5-11-27(25)31(28)24-15-13-22(14-16-24)21-7-2-1-3-8-21/h1-4,6-9,12-18,25,27H,5,10-11H2,(H,32,33)
InChIKeyQGOLARKYYLHVAW-UHFFFAOYSA-N
XLogP6.69
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid?
The IUPAC name of 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid (CID 90685061) is 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid.
What is the SMILES notation for 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid?
The canonical SMILES for 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid is N#CC(=CC=Cc1ccc2c(c1)C1CCCC1N2c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid?
The InChIKey is QGOLARKYYLHVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2/c30-19-23(29(32)33)9-4-6-20-12-17-28-26(18-20)25-10-5-11-27(25)31(28)24-15-13-22(14-16-24)21-7-2-1-3-8-21/h1-4,6-9,12-18,25,27H,5,10-11H2,(H,32,33).
What are the key properties of 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid?
2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid has a molecular weight of 432.52 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 90685061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).