[3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C30H29F3N2O4 — CID 150450550

IUPAC[3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)N5CCC(O)CC5)c4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C30H29F3N2O4/c1-38-26-9-7-20(16-27(26)39-2)28-24(17-30(31,32)33)23-15-19(6-8-25(23)34-28)18-4-3-5-21(14-18)29(37)35-12-10-22(36)11-13-35/h3-9,14-16,22,34,36H,10-13,17H2,1-2H3
InChIKeyHNRVZPNQGIDJRS-UHFFFAOYSA-N
MW538.57 g/mol
LogP6.22
Rot. Bonds6

About [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 150450550) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID150450550
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name[3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)N5CCC(O)CC5)c4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C30H29F3N2O4/c1-38-26-9-7-20(16-27(26)39-2)28-24(17-30(31,32)33)23-15-19(6-8-25(23)34-28)18-4-3-5-21(14-18)29(37)35-12-10-22(36)11-13-35/h3-9,14-16,22,34,36H,10-13,17H2,1-2H3
InChIKeyHNRVZPNQGIDJRS-UHFFFAOYSA-N
XLogP6.22
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 150450550) is [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is COc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)N5CCC(O)CC5)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]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is HNRVZPNQGIDJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-38-26-9-7-20(16-27(26)39-2)28-24(17-30(31,32)33)23-15-19(6-8-25(23)34-28)18-4-3-5-21(14-18)29(37)35-12-10-22(36)11-13-35/h3-9,14-16,22,34,36H,10-13,17H2,1-2H3.
What are the key properties of [3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 538.57 g/mol, XLogP of 6.22, 6 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]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 150450550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).