2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide

C51H49F12N7O5S2 — CID 145356175

IUPAC2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide
SMILESCSc1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC(F)(F)F)c1.NS(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C26H25F6N3O2S.C25H24F6N4O3S/c1-38-19-7-8-22(24(15-19)37-26(30,31)32)33-11-3-4-18-14-20-21(34-17-9-12-36-13-10-17)5-2-6-23(20)35(18)16-25(27,28)29;26-24(27,28)15-35-17(13-19-20(4-1-5-22(19)35)34-16-8-11-37-12-9-16)3-2-10-33-21-7-6-18(39(32)36)14-23(21)38-25(29,30)31/h2,5-8,14-15,17,33-34H,9-13,16H2,1H3;1,4-7,13-14,16,33-34H,8-12,15,32H2
InChIKeyWSMSDEPKRFBNDS-UHFFFAOYSA-N
MW1132.11 g/mol
LogP12.02
Rot. Bonds14

About 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide

2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide (PubChem CID 145356175) has the molecular formula C51H49F12N7O5S2 and a molecular weight of 1132.11 g/mol. Its IUPAC name is 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide.

Molecular Properties

Compound Name2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide
PubChem CID145356175
Molecular FormulaC51H49F12N7O5S2
Molecular Weight1132.11 g/mol
Exact Mass1131.30
IUPAC Name2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide
SMILESCSc1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC(F)(F)F)c1.NS(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C26H25F6N3O2S.C25H24F6N4O3S/c1-38-19-7-8-22(24(15-19)37-26(30,31)32)33-11-3-4-18-14-20-21(34-17-9-12-36-13-10-17)5-2-6-23(20)35(18)16-25(27,28)29;26-24(27,28)15-35-17(13-19-20(4-1-5-22(19)35)34-16-8-11-37-12-9-16)3-2-10-33-21-7-6-18(39(32)36)14-23(21)38-25(29,30)31/h2,5-8,14-15,17,33-34H,9-13,16H2,1H3;1,4-7,13-14,16,33-34H,8-12,15,32H2
InChIKeyWSMSDEPKRFBNDS-UHFFFAOYSA-N
XLogP12.02
TPSA137.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.11
LogP ≤ 512.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide?
The IUPAC name of 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide (CID 145356175) is 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide.
What is the SMILES notation for 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide?
The canonical SMILES for 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide is CSc1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC(F)(F)F)c1.NS(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide?
The InChIKey is WSMSDEPKRFBNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O2S.C25H24F6N4O3S/c1-38-19-7-8-22(24(15-19)37-26(30,31)32)33-11-3-4-18-14-20-21(34-17-9-12-36-13-10-17)5-2-6-23(20)35(18)16-25(27,28)29;26-24(27,28)15-35-17(13-19-20(4-1-5-22(19)35)34-16-8-11-37-12-9-16)3-2-10-33-21-7-6-18(39(32)36)14-23(21)38-25(29,30)31/h2,5-8,14-15,17,33-34H,9-13,16H2,1H3;1,4-7,13-14,16,33-34H,8-12,15,32H2.
What are the key properties of 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide?
2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide has a molecular weight of 1132.11 g/mol, XLogP of 12.02, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfinamide is sourced from PubChem (CID 145356175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).