1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone

C31H36F3N5O5S2 — CID 170289004

About 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone

1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone (PubChem CID 170289004) has the molecular formula C31H36F3N5O5S2 and a molecular weight of 679.79 g/mol. Its IUPAC name is 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone
• PubChem CID: 170289004
• Molecular Formula: C31H36F3N5O5S2
• Molecular Weight: 679.79 g/mol
• Exact Mass: 679.21
• IUPAC Name: 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone
• SMILES: COc1cc(S(=O)N2CCN(C(C)=O)CC2)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H36F3N5O5S2/c1-22(40)37-13-15-38(16-14-37)45(41)25-8-9-28(30(20-25)44-2)35-12-4-5-24-19-26-27(36-23-10-17-46(42,43)18-11-23)6-3-7-29(26)39(24)21-31(32,33)34/h3,6-9,19-20,23,35-36H,10-18,21H2,1-2H3
• InChIKey: VJANBIOMNSZULJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.79
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone (CID 170289004) is 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone is COc1cc(S(=O)N2CCN(C(C)=O)CC2)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone?

The InChIKey is VJANBIOMNSZULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O5S2/c1-22(40)37-13-15-38(16-14-37)45(41)25-8-9-28(30(20-25)44-2)35-12-4-5-24-19-26-27(36-23-10-17-46(42,43)18-11-23)6-3-7-29(26)39(24)21-31(32,33)34/h3,6-9,19-20,23,35-36H,10-18,21H2,1-2H3.

What are the key properties of 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone?

1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone has a molecular weight of 679.79 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfinylpiperazin-1-yl]ethanone is sourced from PubChem (CID 170289004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).