N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C25H25F4N3O3S — CID 130338118

IUPACN-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(F)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C25H25F4N3O3S/c1-35-24-14-17(26)7-8-22(24)30-11-3-4-19-15-20-21(31-18-9-12-36(33,34)13-10-18)5-2-6-23(20)32(19)16-25(27,28)29/h2,5-8,14-15,18,30-31H,9-13,16H2,1H3
InChIKeyXXCKTMRCZGRSKP-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.80
Rot. Bonds6

About N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338118) has the molecular formula C25H25F4N3O3S and a molecular weight of 523.55 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130338118
Molecular FormulaC25H25F4N3O3S
Molecular Weight523.55 g/mol
Exact Mass523.16
IUPAC NameN-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(F)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C25H25F4N3O3S/c1-35-24-14-17(26)7-8-22(24)30-11-3-4-19-15-20-21(31-18-9-12-36(33,34)13-10-18)5-2-6-23(20)32(19)16-25(27,28)29/h2,5-8,14-15,18,30-31H,9-13,16H2,1H3
InChIKeyXXCKTMRCZGRSKP-UHFFFAOYSA-N
XLogP4.80
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338118) is N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(F)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is XXCKTMRCZGRSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O3S/c1-35-24-14-17(26)7-8-22(24)30-11-3-4-19-15-20-21(31-18-9-12-36(33,34)13-10-18)5-2-6-23(20)32(19)16-25(27,28)29/h2,5-8,14-15,18,30-31H,9-13,16H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 523.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).