N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide

C29H36N4O4 — CID 163748742

About N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide

N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 163748742) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 163748742
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: COc1ccc2[nH]c(C(=O)N3CC4(CCCCC4)CC3C(=O)NC(C#N)CC3CCCCC3=O)cc2c1
• InChI: InChI=1S/C29H36N4O4/c1-37-22-9-10-23-20(14-22)15-24(32-23)28(36)33-18-29(11-5-2-6-12-29)16-25(33)27(35)31-21(17-30)13-19-7-3-4-8-26(19)34/h9-10,14-15,19,21,25,32H,2-8,11-13,16,18H2,1H3,(H,31,35)
• InChIKey: LOEAJHSOBBJYBW-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 115.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (CID 163748742) is N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is COc1ccc2[nH]c(C(=O)N3CC4(CCCCC4)CC3C(=O)NC(C#N)CC3CCCCC3=O)cc2c1.

What is the InChIKey of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is LOEAJHSOBBJYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-37-22-9-10-23-20(14-22)15-24(32-23)28(36)33-18-29(11-5-2-6-12-29)16-25(33)27(35)31-21(17-30)13-19-7-3-4-8-26(19)34/h9-10,14-15,19,21,25,32H,2-8,11-13,16,18H2,1H3,(H,31,35).

What are the key properties of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 163748742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).