2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C33H36ClN3O4 — CID 163938315

About 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163938315) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 163938315
• Molecular Formula: C33H36ClN3O4
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.24
• IUPAC Name: 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCC(=O)C(CC1CCCC1=O)NC(=O)C1C2CCCC2CN1C(=O)c1cc2c(Cl)ccc(-c3ccccc3)c2[nH]1
• InChI: InChI=1S/C33H36ClN3O4/c1-2-28(38)26(16-20-10-7-13-29(20)39)36-32(40)31-23-12-6-11-21(23)18-37(31)33(41)27-17-24-25(34)15-14-22(30(24)35-27)19-8-4-3-5-9-19/h3-5,8-9,14-15,17,20-21,23,26,31,35H,2,6-7,10-13,16,18H2,1H3,(H,36,40)
• InChIKey: STWLHDCGIULTDP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163938315) is 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC(=O)C(CC1CCCC1=O)NC(=O)C1C2CCCC2CN1C(=O)c1cc2c(Cl)ccc(-c3ccccc3)c2[nH]1.

What is the InChIKey of 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is STWLHDCGIULTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-2-28(38)26(16-20-10-7-13-29(20)39)36-32(40)31-23-12-6-11-21(23)18-37(31)33(41)27-17-24-25(34)15-14-22(30(24)35-27)19-8-4-3-5-9-19/h3-5,8-9,14-15,17,20-21,23,26,31,35H,2,6-7,10-13,16,18H2,1H3,(H,36,40).

What are the key properties of 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 574.12 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163938315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).