3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C35H47N3O9S — CID 24952231

About 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid

3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24952231) has the molecular formula C35H47N3O9S and a molecular weight of 685.84 g/mol. Its IUPAC name is 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 24952231
• Molecular Formula: C35H47N3O9S
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.30
• IUPAC Name: 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN(C)C1(c2ccccc2)CCC(c2c(CCC3CCCC3)c3ccccc3n2S(N)(=O)=O)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C29H39N3O2S.C6H8O7/c1-31(2)29(24-12-4-3-5-13-24)20-18-23(19-21-29)28-26(17-16-22-10-6-7-11-22)25-14-8-9-15-27(25)32(28)35(30,33)34;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8-9,12-15,22-23H,6-7,10-11,16-21H2,1-2H3,(H2,30,33,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: CGKDRNPSVQERCX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 200.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24952231) is 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(c2c(CCC3CCCC3)c3ccccc3n2S(N)(=O)=O)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is CGKDRNPSVQERCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2S.C6H8O7/c1-31(2)29(24-12-4-3-5-13-24)20-18-23(19-21-29)28-26(17-16-22-10-6-7-11-22)25-14-8-9-15-27(25)32(28)35(30,33)34;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8-9,12-15,22-23H,6-7,10-11,16-21H2,1-2H3,(H2,30,33,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 685.84 g/mol, XLogP of 4.68, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclopentylethyl)-2-[4-(dimethylamino)-4-phenylcyclohexyl]indole-1-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24952231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).