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

C26H28F4N4O — CID 130337957

IUPAC2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1c(F)cccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H28F4N4O/c1-33-14-11-18(12-15-33)32-22-8-4-10-24-20(22)16-19(34(24)17-26(28,29)30)6-5-13-31-23-9-3-7-21(27)25(23)35-2/h3-4,7-10,16,18,31-32H,11-15,17H2,1-2H3
InChIKeyHZYGRRUQFMVCKG-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.32
Rot. Bonds6

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

2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337957) has the molecular formula C26H28F4N4O and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130337957
Molecular FormulaC26H28F4N4O
Molecular Weight488.53 g/mol
Exact Mass488.22
IUPAC Name2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1c(F)cccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H28F4N4O/c1-33-14-11-18(12-15-33)32-22-8-4-10-24-20(22)16-19(34(24)17-26(28,29)30)6-5-13-31-23-9-3-7-21(27)25(23)35-2/h3-4,7-10,16,18,31-32H,11-15,17H2,1-2H3
InChIKeyHZYGRRUQFMVCKG-UHFFFAOYSA-N
XLogP5.32
TPSA41.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337957) is 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1c(F)cccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is HZYGRRUQFMVCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O/c1-33-14-11-18(12-15-33)32-22-8-4-10-24-20(22)16-19(34(24)17-26(28,29)30)6-5-13-31-23-9-3-7-21(27)25(23)35-2/h3-4,7-10,16,18,31-32H,11-15,17H2,1-2H3.
What are the key properties of 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 488.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).