3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide

C34H42N4O5S — CID 71064573

About 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide

3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide (PubChem CID 71064573) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
• PubChem CID: 71064573
• Molecular Formula: C34H42N4O5S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.29
• IUPAC Name: 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OC)cc3)n(CC3(C(=O)N4C5CC4N(C)C5)CC3)c2c1
• InChI: InChI=1S/C34H42N4O5S/c1-4-44(41,42)35-32(39)24-12-15-27-28(18-24)37(21-34(16-17-34)33(40)38-25-19-29(38)36(2)20-25)31(23-10-13-26(43-3)14-11-23)30(27)22-8-6-5-7-9-22/h10-15,18,22,25,29H,4-9,16-17,19-21H2,1-3H3,(H,35,39)
• InChIKey: GENVVYWPAOOWJI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The IUPAC name of 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide (CID 71064573) is 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide.

What is the SMILES notation for 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The canonical SMILES for 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide is CCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OC)cc3)n(CC3(C(=O)N4C5CC4N(C)C5)CC3)c2c1.

What is the InChIKey of 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The InChIKey is GENVVYWPAOOWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-4-44(41,42)35-32(39)24-12-15-27-28(18-24)37(21-34(16-17-34)33(40)38-25-19-29(38)36(2)20-25)31(23-10-13-26(43-3)14-11-23)30(27)22-8-6-5-7-9-22/h10-15,18,22,25,29H,4-9,16-17,19-21H2,1-3H3,(H,35,39).

What are the key properties of 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide has a molecular weight of 618.80 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 71064573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).