2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C32H41F3N6O3S — CID 145356189

About 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 145356189) has the molecular formula C32H41F3N6O3S and a molecular weight of 646.78 g/mol. Its IUPAC name is 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 145356189
• Molecular Formula: C32H41F3N6O3S
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.29
• IUPAC Name: 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(S(C)(O)O)cc3)n4CC(F)(F)F)CC2)CC1
• InChI: InChI=1S/C32H41F3N6O3S/c1-38-17-19-40(20-18-38)31(42)22-39-15-12-25(13-16-39)37-29-6-3-7-30-28(29)21-26(41(30)23-32(33,34)35)5-4-14-36-24-8-10-27(11-9-24)45(2,43)44/h3,6-11,21,25,36-37,43-44H,12-20,22-23H2,1-2H3
• InChIKey: YTHIDUKOGFRMDZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 96.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 145356189) is 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(S(C)(O)O)cc3)n4CC(F)(F)F)CC2)CC1.

What is the InChIKey of 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is YTHIDUKOGFRMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N6O3S/c1-38-17-19-40(20-18-38)31(42)22-39-15-12-25(13-16-39)37-29-6-3-7-30-28(29)21-26(41(30)23-32(33,34)35)5-4-14-36-24-8-10-27(11-9-24)45(2,43)44/h3,6-11,21,25,36-37,43-44H,12-20,22-23H2,1-2H3.

What are the key properties of 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 646.78 g/mol, XLogP of 5.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 145356189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).