2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C31H39F3N6OS — CID 145356346

About 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 145356346) has the molecular formula C31H39F3N6OS and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 145356346
• Molecular Formula: C31H39F3N6OS
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.29
• IUPAC Name: 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(SN2CCN(C)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H39F3N6OS/c1-37-14-11-23(12-15-37)36-27-7-4-8-29-26(27)20-24(40(29)22-31(32,33)34)6-5-13-35-28-10-9-25(21-30(28)41-3)42-39-18-16-38(2)17-19-39/h4,7-10,20-21,23,35-36H,11-19,22H2,1-3H3
• InChIKey: DYFGMAHKPQKTLW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 47.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 145356346) is 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(SN2CCN(C)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is DYFGMAHKPQKTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6OS/c1-37-14-11-23(12-15-37)36-27-7-4-8-29-26(27)20-24(40(29)22-31(32,33)34)6-5-13-35-28-10-9-25(21-30(28)41-3)42-39-18-16-38(2)17-19-39/h4,7-10,20-21,23,35-36H,11-19,22H2,1-3H3.

What are the key properties of 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 600.76 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 145356346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).