4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C28H33N5O4 — CID 166893826

About 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 166893826) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 166893826
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC(C45CCC(C4)C5)CC3C(=O)NC(C#N)CC3CCNC3=O)cc12
• InChI: InChI=1S/C28H33N5O4/c1-37-24-4-2-3-21-20(24)11-22(32-21)27(36)33-15-18(28-7-5-16(12-28)13-28)10-23(33)26(35)31-19(14-29)9-17-6-8-30-25(17)34/h2-4,11,16-19,23,32H,5-10,12-13,15H2,1H3,(H,30,34)(H,31,35)
• InChIKey: IWBZBWJKDLLJJD-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 166893826) is 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3CC(C45CCC(C4)C5)CC3C(=O)NC(C#N)CC3CCNC3=O)cc12.

What is the InChIKey of 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is IWBZBWJKDLLJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-37-24-4-2-3-21-20(24)11-22(32-21)27(36)33-15-18(28-7-5-16(12-28)13-28)10-23(33)26(35)31-19(14-29)9-17-6-8-30-25(17)34/h2-4,11,16-19,23,32H,5-10,12-13,15H2,1H3,(H,30,34)(H,31,35).

What are the key properties of 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-bicyclo[2.1.1]hexanyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166893826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).