3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C32H34F3N3O3 — CID 154640117

IUPAC3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)NCCC5CCCN5C)c4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C32H34F3N3O3/c1-38-15-5-8-24(38)13-14-36-31(39)23-7-4-6-20(16-23)21-9-11-27-25(17-21)26(19-32(33,34)35)30(37-27)22-10-12-28(40-2)29(18-22)41-3/h4,6-7,9-12,16-18,24,37H,5,8,13-15,19H2,1-3H3,(H,36,39)
InChIKeyGCJBBQXNAFDBPK-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.84
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 154640117) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID154640117
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)NCCC5CCCN5C)c4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C32H34F3N3O3/c1-38-15-5-8-24(38)13-14-36-31(39)23-7-4-6-20(16-23)21-9-11-27-25(17-21)26(19-32(33,34)35)30(37-27)22-10-12-28(40-2)29(18-22)41-3/h4,6-7,9-12,16-18,24,37H,5,8,13-15,19H2,1-3H3,(H,36,39)
InChIKeyGCJBBQXNAFDBPK-UHFFFAOYSA-N
XLogP6.84
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 154640117) is 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)NCCC5CCCN5C)c4)cc3c2CC(F)(F)F)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is GCJBBQXNAFDBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-38-15-5-8-24(38)13-14-36-31(39)23-7-4-6-20(16-23)21-9-11-27-25(17-21)26(19-32(33,34)35)30(37-27)22-10-12-28(40-2)29(18-22)41-3/h4,6-7,9-12,16-18,24,37H,5,8,13-15,19H2,1-3H3,(H,36,39).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 565.64 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 154640117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).