4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide

C61H75F6N11O7S2 — CID 130361533

About 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide

4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide (PubChem CID 130361533) has the molecular formula C61H75F6N11O7S2 and a molecular weight of 1252.46 g/mol. Its IUPAC name is 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide
• PubChem CID: 130361533
• Molecular Formula: C61H75F6N11O7S2
• Molecular Weight: 1252.46 g/mol
• Exact Mass: 1251.52
• IUPAC Name: 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide
• SMILES: COc1cc(S(=O)(=O)NC(C)Cc2cc(NC3CCN(C)CC3)c3cc(C#CCNc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4OC)n(CC(F)(F)F)c3c2)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C61H75F6N11O7S2/c1-42(72-86(80,81)48-13-15-53(58(38-48)84-4)68-21-7-9-46-36-50-52(70-45-19-25-75(26-20-45)31-32-79)11-6-12-56(50)77(46)40-60(62,63)64)33-43-34-55(71-44-17-23-73(2)24-18-44)51-37-47(78(57(51)35-43)41-61(65,66)67)10-8-22-69-54-16-14-49(39-59(54)85-5)87(82,83)76-29-27-74(3)28-30-76/h6,11-16,34-39,42,44-45,68-72,79H,17-33,40-41H2,1-5H3
• InChIKey: XSDBIXHURLKRTN-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 189.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.46
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide?

The IUPAC name of 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide (CID 130361533) is 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide is COc1cc(S(=O)(=O)NC(C)Cc2cc(NC3CCN(C)CC3)c3cc(C#CCNc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4OC)n(CC(F)(F)F)c3c2)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide?

The InChIKey is XSDBIXHURLKRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H75F6N11O7S2/c1-42(72-86(80,81)48-13-15-53(58(38-48)84-4)68-21-7-9-46-36-50-52(70-45-19-25-75(26-20-45)31-32-79)11-6-12-56(50)77(46)40-60(62,63)64)33-43-34-55(71-44-17-23-73(2)24-18-44)51-37-47(78(57(51)35-43)41-61(65,66)67)10-8-22-69-54-16-14-49(39-59(54)85-5)87(82,83)76-29-27-74(3)28-30-76/h6,11-16,34-39,42,44-45,68-72,79H,17-33,40-41H2,1-5H3.

What are the key properties of 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide?

4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 1252.46 g/mol, XLogP of 7.89, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-[1-[2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-6-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 130361533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).