3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

C33H30F3N3O3 — CID 151345257

IUPAC3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)N(C)CCc5ccccn5)c4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C33H30F3N3O3/c1-39(16-14-25-9-4-5-15-37-25)32(40)24-8-6-7-21(17-24)22-10-12-28-26(18-22)27(20-33(34,35)36)31(38-28)23-11-13-29(41-2)30(19-23)42-3/h4-13,15,17-19,38H,14,16,20H2,1-3H3
InChIKeyOLICLEABGPNZMJ-UHFFFAOYSA-N
MW573.62 g/mol
LogP7.33
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 151345257) has the molecular formula C33H30F3N3O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID151345257
Molecular FormulaC33H30F3N3O3
Molecular Weight573.62 g/mol
Exact Mass573.22
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)N(C)CCc5ccccn5)c4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C33H30F3N3O3/c1-39(16-14-25-9-4-5-15-37-25)32(40)24-8-6-7-21(17-24)22-10-12-28-26(18-22)27(20-33(34,35)36)31(38-28)23-11-13-29(41-2)30(19-23)42-3/h4-13,15,17-19,38H,14,16,20H2,1-3H3
InChIKeyOLICLEABGPNZMJ-UHFFFAOYSA-N
XLogP7.33
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 57.33
H-Bond Donors ≤ 51
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-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 151345257) is 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is COc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)N(C)CCc5ccccn5)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-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is OLICLEABGPNZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O3/c1-39(16-14-25-9-4-5-15-37-25)32(40)24-8-6-7-21(17-24)22-10-12-28-26(18-22)27(20-33(34,35)36)31(38-28)23-11-13-29(41-2)30(19-23)42-3/h4-13,15,17-19,38H,14,16,20H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 573.62 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 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-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 151345257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).