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

C20H25F3N4 — CID 130361852

IUPAC2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCNCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C20H25F3N4/c1-24-10-4-5-16-13-17-18(25-15-8-11-26(2)12-9-15)6-3-7-19(17)27(16)14-20(21,22)23/h3,6-7,13,15,24-25H,8-12,14H2,1-2H3
InChIKeyRXCRDKAKKRWGDP-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.28
Rot. Bonds4

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

2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130361852) has the molecular formula C20H25F3N4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130361852
Molecular FormulaC20H25F3N4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCNCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C20H25F3N4/c1-24-10-4-5-16-13-17-18(25-15-8-11-26(2)12-9-15)6-3-7-19(17)27(16)14-20(21,22)23/h3,6-7,13,15,24-25H,8-12,14H2,1-2H3
InChIKeyRXCRDKAKKRWGDP-UHFFFAOYSA-N
XLogP3.28
TPSA32.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337919
2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337986
2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337922
N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 178034735
2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 145356346
1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide
CID 178089328
CID 169119485
CID 169119485
2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine
CID 165372885
4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide
CID 130353048
ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide
CID 177247172
2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712364
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
CID 157047591

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130361852) is 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is CNCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is RXCRDKAKKRWGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4/c1-24-10-4-5-16-13-17-18(25-15-8-11-26(2)12-9-15)6-3-7-19(17)27(16)14-20(21,22)23/h3,6-7,13,15,24-25H,8-12,14H2,1-2H3.
What are the key properties of 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 378.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130361852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).