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

C33H32F3N3O3 — CID 134230494

IUPAC1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)Cc5c[nH]c6ccccc56)CC4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C33H32F3N3O3/c1-41-29-10-8-22(16-30(29)42-2)32-26(18-33(34,35)36)25-15-21(7-9-28(25)38-32)20-11-13-39(14-12-20)31(40)17-23-19-37-27-6-4-3-5-24(23)27/h3-10,15-16,19-20,37-38H,11-14,17-18H2,1-2H3
InChIKeyHLOSEPYMYCDAOA-UHFFFAOYSA-N
MW575.63 g/mol
LogP7.39
Rot. Bonds7

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

1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 134230494) has the molecular formula C33H32F3N3O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID134230494
Molecular FormulaC33H32F3N3O3
Molecular Weight575.63 g/mol
Exact Mass575.24
IUPAC Name1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)Cc5c[nH]c6ccccc56)CC4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C33H32F3N3O3/c1-41-29-10-8-22(16-30(29)42-2)32-26(18-33(34,35)36)25-15-21(7-9-28(25)38-32)20-11-13-39(14-12-20)31(40)17-23-19-37-27-6-4-3-5-24(23)27/h3-10,15-16,19-20,37-38H,11-14,17-18H2,1-2H3
InChIKeyHLOSEPYMYCDAOA-UHFFFAOYSA-N
XLogP7.39
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one
CID 23647555
N-[(3,4-Dimethoxyphenyl)methyl]-3-{1-[(2,5-dimethylphenyl)methyl]-1H-indol-3-YL}propanamide
CID 16019222
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-[[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 54581461
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4868821
2-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-2-oxoethyl 1H-indole-3-acetate
CID 7960323
1'-(1,3-benzodioxol-5-ylmethyl)-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one
CID 667058
N-Cyclohexyl-2-(3,4-dimethoxy-phenyl)-2-[(2-1H-indol-3-yl-acetyl)-phenyl-amino]-acetamide
CID 3190755
deamino-nTrp-DL-N(Ph(4-iPr))Phg(3,4,5-triOMe)-NHcHex
CID 3190778
N-[(2,3-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 4796631
3-(indole-3-yl)-4-(3,4-dimethoxyphenyl)-1H-pyrrole-2,5-dione
CID 11494006
(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44281273
(6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 134230494) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)Cc5c[nH]c6ccccc56)CC4)cc3c2CC(F)(F)F)cc1OC.
What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is HLOSEPYMYCDAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O3/c1-41-29-10-8-22(16-30(29)42-2)32-26(18-33(34,35)36)25-15-21(7-9-28(25)38-32)20-11-13-39(14-12-20)31(40)17-23-19-37-27-6-4-3-5-24(23)27/h3-10,15-16,19-20,37-38H,11-14,17-18H2,1-2H3.
What are the key properties of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 575.63 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 134230494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).