3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

C29H36F3N5O4S — CID 174145382

About 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 174145382) has the molecular formula C29H36F3N5O4S and a molecular weight of 607.70 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 174145382
• Molecular Formula: C29H36F3N5O4S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.24
• IUPAC Name: 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: COCCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C29H36F3N5O4S/c1-40-17-5-14-36-15-11-21(12-16-36)35-25-7-3-8-27-24(25)18-22(37(27)20-29(30,31)32)6-4-13-34-26-10-9-23(42(33,38)39)19-28(26)41-2/h3,7-10,18-19,21,34-35H,5,11-17,20H2,1-2H3,(H2,33,38,39)
• InChIKey: XFKNTMKCYLVMSE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 174145382) is 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

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

The canonical SMILES for 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is COCCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.

What is the InChIKey of 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The InChIKey is XFKNTMKCYLVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O4S/c1-40-17-5-14-36-15-11-21(12-16-36)35-25-7-3-8-27-24(25)18-22(37(27)20-29(30,31)32)6-4-13-34-26-10-9-23(42(33,38)39)19-28(26)41-2/h3,7-10,18-19,21,34-35H,5,11-17,20H2,1-2H3,(H2,33,38,39).

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

3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 607.70 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 174145382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).