3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide

C38H52N4O5S — CID 71011771

About 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide

3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide (PubChem CID 71011771) has the molecular formula C38H52N4O5S and a molecular weight of 676.92 g/mol. Its IUPAC name is 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide
• PubChem CID: 71011771
• Molecular Formula: C38H52N4O5S
• Molecular Weight: 676.92 g/mol
• Exact Mass: 676.37
• IUPAC Name: 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide
• SMILES: COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2CC(C)(C)C(=O)N2CCC3(CCNC3)C2)c(C)c1
• InChI: InChI=1S/C38H52N4O5S/c1-25(2)48(45,46)40-35(43)28-12-14-31-32(21-28)42(23-37(4,5)36(44)41-19-17-38(24-41)16-18-39-22-38)34(33(31)27-10-8-7-9-11-27)30-15-13-29(47-6)20-26(30)3/h12-15,20-21,25,27,39H,7-11,16-19,22-24H2,1-6H3,(H,40,43)
• InChIKey: YKCOCXOIBWHBNJ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.92
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide?

The IUPAC name of 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide (CID 71011771) is 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide.

What is the SMILES notation for 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide?

The canonical SMILES for 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2CC(C)(C)C(=O)N2CCC3(CCNC3)C2)c(C)c1.

What is the InChIKey of 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide?

The InChIKey is YKCOCXOIBWHBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O5S/c1-25(2)48(45,46)40-35(43)28-12-14-31-32(21-28)42(23-37(4,5)36(44)41-19-17-38(24-41)16-18-39-22-38)34(33(31)27-10-8-7-9-11-27)30-15-13-29(47-6)20-26(30)3/h12-15,20-21,25,27,39H,7-11,16-19,22-24H2,1-6H3,(H,40,43).

What are the key properties of 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide?

3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide has a molecular weight of 676.92 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide is sourced from PubChem (CID 71011771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).