3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

C34H42F3N5O4S — CID 165372929

About 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 165372929) has the molecular formula C34H42F3N5O4S and a molecular weight of 673.80 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 165372929
• Molecular Formula: C34H42F3N5O4S
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.29
• IUPAC Name: 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(CC3CCC(CC(=O)N4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C34H42F3N5O4S/c1-40-15-17-41(18-16-40)33(43)20-25-10-8-24(9-11-25)19-26-5-3-7-31-29(26)21-27(42(31)23-34(35,36)37)6-4-14-39-30-13-12-28(47(38,44)45)22-32(30)46-2/h3,5,7,12-13,21-22,24-25,39H,8-11,14-20,23H2,1-2H3,(H2,38,44,45)
• InChIKey: CAJJURPJBKFQQX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 109.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The IUPAC name of 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 165372929) is 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

What is the SMILES notation for 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The canonical SMILES for 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(CC3CCC(CC(=O)N4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The InChIKey is CAJJURPJBKFQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N5O4S/c1-40-15-17-41(18-16-40)33(43)20-25-10-8-24(9-11-25)19-26-5-3-7-31-29(26)21-27(42(31)23-34(35,36)37)6-4-14-39-30-13-12-28(47(38,44)45)22-32(30)46-2/h3,5,7,12-13,21-22,24-25,39H,8-11,14-20,23H2,1-2H3,(H2,38,44,45).

What are the key properties of 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 673.80 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[3-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 165372929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).