3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

C31H35F3N6O4S — CID 165372904

About 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 165372904) has the molecular formula C31H35F3N6O4S and a molecular weight of 644.72 g/mol. Its IUPAC name is 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 165372904
• Molecular Formula: C31H35F3N6O4S
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.24
• IUPAC Name: 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: [C-]#[N+]COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCC(N4CCOCC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H35F3N6O4S/c1-36-21-44-30-19-25(45(35,41)42)11-12-28(30)37-13-3-4-24-18-26-27(5-2-6-29(26)40(24)20-31(32,33)34)38-22-7-9-23(10-8-22)39-14-16-43-17-15-39/h2,5-6,11-12,18-19,22-23,37-38H,7-10,13-17,20-21H2,(H2,35,41,42)
• InChIKey: OYBMYJPJLQWAOS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 115.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The IUPAC name of 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 165372904) is 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

What is the SMILES notation for 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The canonical SMILES for 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is [C-]#[N+]COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCC(N4CCOCC4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The InChIKey is OYBMYJPJLQWAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O4S/c1-36-21-44-30-19-25(45(35,41)42)11-12-28(30)37-13-3-4-24-18-26-27(5-2-6-29(26)40(24)20-31(32,33)34)38-22-7-9-23(10-8-22)39-14-16-43-17-15-39/h2,5-6,11-12,18-19,22-23,37-38H,7-10,13-17,20-21H2,(H2,35,41,42).

What are the key properties of 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 644.72 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 165372904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).