2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C27H36ClN5O4 — CID 166840251

About 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166840251) has the molecular formula C27H36ClN5O4 and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166840251
• Molecular Formula: C27H36ClN5O4
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.25
• IUPAC Name: 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CNC(CC1CC(C)(C)NC1=O)NC(=O)C1C2CCCC2CN1C(=O)c1cc2c(OC)cc(Cl)cc2[nH]1
• InChI: InChI=1S/C27H36ClN5O4/c1-27(2)12-15(24(34)32-27)8-22(29-3)31-25(35)23-17-7-5-6-14(17)13-33(23)26(36)20-11-18-19(30-20)9-16(28)10-21(18)37-4/h9-11,14-15,17,22-23,29-30H,5-8,12-13H2,1-4H3,(H,31,35)(H,32,34)
• InChIKey: XXLLPJIRISVEQN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166840251) is 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CNC(CC1CC(C)(C)NC1=O)NC(=O)C1C2CCCC2CN1C(=O)c1cc2c(OC)cc(Cl)cc2[nH]1.

What is the InChIKey of 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is XXLLPJIRISVEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O4/c1-27(2)12-15(24(34)32-27)8-22(29-3)31-25(35)23-17-7-5-6-14(17)13-33(23)26(36)20-11-18-19(30-20)9-16(28)10-21(18)37-4/h9-11,14-15,17,22-23,29-30H,5-8,12-13H2,1-4H3,(H,31,35)(H,32,34).

What are the key properties of 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166840251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).