4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid

C19H18N2O3 — CID 12607171

IUPAC4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC1(C)CC(C)(C#N)c2c1c(C=O)n(-c1ccccc1)c2C(=O)O
InChIInChI=1S/C19H18N2O3/c1-18(2)10-19(3,11-20)15-14(18)13(9-22)21(16(15)17(23)24)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeySWSJMZDATRRKMZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.45
Rot. Bonds3

About 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid

4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 12607171) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID12607171
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC1(C)CC(C)(C#N)c2c1c(C=O)n(-c1ccccc1)c2C(=O)O
InChIInChI=1S/C19H18N2O3/c1-18(2)10-19(3,11-20)15-14(18)13(9-22)21(16(15)17(23)24)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeySWSJMZDATRRKMZ-UHFFFAOYSA-N
XLogP3.45
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 12607171) is 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid is CC1(C)CC(C)(C#N)c2c1c(C=O)n(-c1ccccc1)c2C(=O)O.
What is the InChIKey of 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is SWSJMZDATRRKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-18(2)10-19(3,11-20)15-14(18)13(9-22)21(16(15)17(23)24)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-formyl-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 12607171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).