2-(4-chloro-5,7-difluoro-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

C27H30ClF2N3O4 — CID 163684599

About 2-(4-chloro-5,7-difluoro-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-5,7-difluoro-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 163684599) has the molecular formula C27H30ClF2N3O4 and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-(4-chloro-5,7-difluoro-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-5,7-difluoro-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: 163684599
• Molecular Formula: C27H30ClF2N3O4
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-(4-chloro-5,7-difluoro-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)c(F)cc(F)c2[nH]1
• InChI: InChI=1S/C27H30ClF2N3O4/c1-2-21(34)19(9-13-5-4-8-22(13)35)32-26(36)25-15-7-3-6-14(15)12-33(25)27(37)20-10-16-23(28)17(29)11-18(30)24(16)31-20/h10-11,13-15,19,25,31H,2-9,12H2,1H3,(H,32,36)
• InChIKey: QFUYFBMNWPRDBW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5,7-difluoro-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-5,7-difluoro-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 163684599) is 2-(4-chloro-5,7-difluoro-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-5,7-difluoro-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-5,7-difluoro-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)c(F)cc(F)c2[nH]1.

What is the InChIKey of 2-(4-chloro-5,7-difluoro-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 QFUYFBMNWPRDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N3O4/c1-2-21(34)19(9-13-5-4-8-22(13)35)32-26(36)25-15-7-3-6-14(15)12-33(25)27(37)20-10-16-23(28)17(29)11-18(30)24(16)31-20/h10-11,13-15,19,25,31H,2-9,12H2,1H3,(H,32,36).

What are the key properties of 2-(4-chloro-5,7-difluoro-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-5,7-difluoro-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 534.00 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-5,7-difluoro-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 163684599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).