2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide

C32H35N3O3S — CID 11533976

IUPAC2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C(CCCCn2cc(-c3ccccc3)c3cccnc32)C2C=CCC2)cc1
InChIInChI=1S/C32H35N3O3S/c1-39(37,38)27-18-16-24(17-19-27)22-34-32(36)28(25-12-5-6-13-25)14-7-8-21-35-23-30(26-10-3-2-4-11-26)29-15-9-20-33-31(29)35/h2-5,9-12,15-20,23,25,28H,6-8,13-14,21-22H2,1H3,(H,34,36)
InChIKeyTYGGFMDRNCBDMP-UHFFFAOYSA-N
MW541.72 g/mol
LogP6.18
Rot. Bonds11

About 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide

2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide (PubChem CID 11533976) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide
PubChem CID11533976
Molecular FormulaC32H35N3O3S
Molecular Weight541.72 g/mol
Exact Mass541.24
IUPAC Name2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C(CCCCn2cc(-c3ccccc3)c3cccnc32)C2C=CCC2)cc1
InChIInChI=1S/C32H35N3O3S/c1-39(37,38)27-18-16-24(17-19-27)22-34-32(36)28(25-12-5-6-13-25)14-7-8-21-35-23-30(26-10-3-2-4-11-26)29-15-9-20-33-31(29)35/h2-5,9-12,15-20,23,25,28H,6-8,13-14,21-22H2,1H3,(H,34,36)
InChIKeyTYGGFMDRNCBDMP-UHFFFAOYSA-N
XLogP6.18
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide 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 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide?
The IUPAC name of 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide (CID 11533976) is 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide.
What is the SMILES notation for 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide?
The canonical SMILES for 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide is CS(=O)(=O)c1ccc(CNC(=O)C(CCCCn2cc(-c3ccccc3)c3cccnc32)C2C=CCC2)cc1.
What is the InChIKey of 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide?
The InChIKey is TYGGFMDRNCBDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-39(37,38)27-18-16-24(17-19-27)22-34-32(36)28(25-12-5-6-13-25)14-7-8-21-35-23-30(26-10-3-2-4-11-26)29-15-9-20-33-31(29)35/h2-5,9-12,15-20,23,25,28H,6-8,13-14,21-22H2,1H3,(H,34,36).
What are the key properties of 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide?
2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide has a molecular weight of 541.72 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-yl-N-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylpyrrolo[2,3-b]pyridin-1-yl)hexanamide is sourced from PubChem (CID 11533976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).