N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide

C37H47N5O5S — CID 70642499

About N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide

N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide (PubChem CID 70642499) has the molecular formula C37H47N5O5S and a molecular weight of 673.88 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
• PubChem CID: 70642499
• Molecular Formula: C37H47N5O5S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.33
• IUPAC Name: N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
• SMILES: COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCC4)cc3n2CC2(C(=O)N3C4CCC3CN(C)C4)CC2)cc1
• InChI: InChI=1S/C37H47N5O5S/c1-39-22-28-12-13-29(23-39)42(28)36(44)37(17-18-37)24-41-32-21-27(35(43)38-48(45,46)40-19-6-20-40)11-16-31(32)33(25-7-4-3-5-8-25)34(41)26-9-14-30(47-2)15-10-26/h9-11,14-16,21,25,28-29H,3-8,12-13,17-20,22-24H2,1-2H3,(H,38,43)
• InChIKey: RDZKIOMCFXAATH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The IUPAC name of N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide (CID 70642499) is N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide.

What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The canonical SMILES for N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCC4)cc3n2CC2(C(=O)N3C4CCC3CN(C)C4)CC2)cc1.

What is the InChIKey of N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The InChIKey is RDZKIOMCFXAATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O5S/c1-39-22-28-12-13-29(23-39)42(28)36(44)37(17-18-37)24-41-32-21-27(35(43)38-48(45,46)40-19-6-20-40)11-16-31(32)33(25-7-4-3-5-8-25)34(41)26-9-14-30(47-2)15-10-26/h9-11,14-16,21,25,28-29H,3-8,12-13,17-20,22-24H2,1-2H3,(H,38,43).

What are the key properties of N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide has a molecular weight of 673.88 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 70642499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).