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

C29H31F3N4O3S — CID 130338028

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

2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile (PubChem CID 130338028) has the molecular formula C29H31F3N4O3S and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile
• PubChem CID: 130338028
• Molecular Formula: C29H31F3N4O3S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile
• SMILES: COc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H31F3N4O3S/c1-28(2,18-33)20-9-10-25(27(16-20)39-3)34-13-5-6-22-17-23-24(35-21-11-14-40(37,38)15-12-21)7-4-8-26(23)36(22)19-29(30,31)32/h4,7-10,16-17,21,34-35H,11-15,19H2,1-3H3
• InChIKey: QYTZYLZAQAEYOO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 96.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile (CID 130338028) is 2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile.

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

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

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

The InChIKey is QYTZYLZAQAEYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3S/c1-28(2,18-33)20-9-10-25(27(16-20)39-3)34-13-5-6-22-17-23-24(35-21-11-14-40(37,38)15-12-21)7-4-8-26(23)36(22)19-29(30,31)32/h4,7-10,16-17,21,34-35H,11-15,19H2,1-3H3.

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

2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile has a molecular weight of 572.65 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 130338028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).