methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate

C32H40N2O6S — CID 70642502

About methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate

methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 70642502) has the molecular formula C32H40N2O6S and a molecular weight of 580.75 g/mol. Its IUPAC name is methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 70642502
• Molecular Formula: C32H40N2O6S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.26
• IUPAC Name: methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
• SMILES: CCC(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OC)cc3)n(CC3(C(=O)OC)CC3)c2c1
• InChI: InChI=1S/C32H40N2O6S/c1-5-21(2)41(37,38)33-30(35)24-13-16-26-27(19-24)34(20-32(17-18-32)31(36)40-4)29(23-11-14-25(39-3)15-12-23)28(26)22-9-7-6-8-10-22/h11-16,19,21-22H,5-10,17-18,20H2,1-4H3,(H,33,35)
• InChIKey: QBXPTZYOGYUJOE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate (CID 70642502) is methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate is CCC(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OC)cc3)n(CC3(C(=O)OC)CC3)c2c1.

What is the InChIKey of methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is QBXPTZYOGYUJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6S/c1-5-21(2)41(37,38)33-30(35)24-13-16-26-27(19-24)34(20-32(17-18-32)31(36)40-4)29(23-11-14-25(39-3)15-12-23)28(26)22-9-7-6-8-10-22/h11-16,19,21-22H,5-10,17-18,20H2,1-4H3,(H,33,35).

What are the key properties of methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?

methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 580.75 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 70642502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).