2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine

C26H32F3N3O2 — CID 134230508

IUPAC2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1
InChIInChI=1S/C26H32F3N3O2/c1-30-10-13-32-11-8-17(9-12-32)18-4-6-22-20(14-18)21(16-26(27,28)29)25(31-22)19-5-7-23(33-2)24(15-19)34-3/h4-7,14-15,17,30-31H,8-13,16H2,1-3H3
InChIKeyVSVZAIJDVKEDBW-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.36
Rot. Bonds8

About 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine

2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine (PubChem CID 134230508) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
PubChem CID134230508
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1
InChIInChI=1S/C26H32F3N3O2/c1-30-10-13-32-11-8-17(9-12-32)18-4-6-22-20(14-18)21(16-26(27,28)29)25(31-22)19-5-7-23(33-2)24(15-19)34-3/h4-7,14-15,17,30-31H,8-13,16H2,1-3H3
InChIKeyVSVZAIJDVKEDBW-UHFFFAOYSA-N
XLogP5.36
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine (CID 134230508) is 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine is CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1.
What is the InChIKey of 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The InChIKey is VSVZAIJDVKEDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-30-10-13-32-11-8-17(9-12-32)18-4-6-22-20(14-18)21(16-26(27,28)29)25(31-22)19-5-7-23(33-2)24(15-19)34-3/h4-7,14-15,17,30-31H,8-13,16H2,1-3H3.
What are the key properties of 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine has a molecular weight of 475.56 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine is sourced from PubChem (CID 134230508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).