5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C52H48F12N6O9S3 — CID 138569684

About 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 138569684) has the molecular formula C52H48F12N6O9S3 and a molecular weight of 1225.17 g/mol. Its IUPAC name is 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 138569684
• Molecular Formula: C52H48F12N6O9S3
• Molecular Weight: 1225.17 g/mol
• Exact Mass: 1224.25
• IUPAC Name: 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)c(CS(=O)(=O)c4ccc(NCC#Cc5cc6c(NC7CCS(=O)(=O)CC7)cccc6n5CC(F)(F)F)c(OC(F)(F)F)c4)ccc3n2CC(F)(F)F)c(OC(F)(F)F)c1
• InChI: InChI=1S/C52H48F12N6O9S3/c1-80(71,72)37-10-12-42(46(27-37)78-51(59,60)61)65-20-4-6-36-26-40-45(70(36)31-50(56,57)58)14-9-32(48(40)68-33-15-21-77-22-16-33)29-82(75,76)38-11-13-43(47(28-38)79-52(62,63)64)66-19-3-5-35-25-39-41(67-34-17-23-81(73,74)24-18-34)7-2-8-44(39)69(35)30-49(53,54)55/h2,7-14,25-28,33-34,65-68H,15-24,29-31H2,1H3
• InChIKey: VRTYHRJAOLLDMJ-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 188.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.17
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 138569684) is 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)c(CS(=O)(=O)c4ccc(NCC#Cc5cc6c(NC7CCS(=O)(=O)CC7)cccc6n5CC(F)(F)F)c(OC(F)(F)F)c4)ccc3n2CC(F)(F)F)c(OC(F)(F)F)c1.

What is the InChIKey of 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is VRTYHRJAOLLDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F12N6O9S3/c1-80(71,72)37-10-12-42(46(27-37)78-51(59,60)61)65-20-4-6-36-26-40-45(70(36)31-50(56,57)58)14-9-32(48(40)68-33-15-21-77-22-16-33)29-82(75,76)38-11-13-43(47(28-38)79-52(62,63)64)66-19-3-5-35-25-39-41(67-34-17-23-81(73,74)24-18-34)7-2-8-44(39)69(35)30-49(53,54)55/h2,7-14,25-28,33-34,65-68H,15-24,29-31H2,1H3.

What are the key properties of 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 1225.17 g/mol, XLogP of 10.40, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 138569684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).