1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid

C30H37N3O6S — CID 69293774

About 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 69293774) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 69293774
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
• SMILES: CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OC)cc3)n(CC3(C(=O)O)CC3)c2c1
• InChI: InChI=1S/C30H37N3O6S/c1-4-32(2)40(37,38)31-28(34)22-12-15-24-25(18-22)33(19-30(16-17-30)29(35)36)27(21-10-13-23(39-3)14-11-21)26(24)20-8-6-5-7-9-20/h10-15,18,20H,4-9,16-17,19H2,1-3H3,(H,31,34)(H,35,36)
• InChIKey: YGCMCNPFYJROBD-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 69293774) is 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid is CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OC)cc3)n(CC3(C(=O)O)CC3)c2c1.

What is the InChIKey of 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is YGCMCNPFYJROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-4-32(2)40(37,38)31-28(34)22-12-15-24-25(18-22)33(19-30(16-17-30)29(35)36)27(21-10-13-23(39-3)14-11-21)26(24)20-8-6-5-7-9-20/h10-15,18,20H,4-9,16-17,19H2,1-3H3,(H,31,34)(H,35,36).

What are the key properties of 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid?

1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 567.71 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69293774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).