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

C27H31F3N2O3 — CID 175045698

IUPAC(1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone
SMILESCOc1ccc(-c2[nH]c3ccc(C(=O)C4CCCN4C(C)(C)C)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C27H31F3N2O3/c1-26(2,3)32-12-6-7-21(32)25(33)17-8-10-20-18(13-17)19(15-27(28,29)30)24(31-20)16-9-11-22(34-4)23(14-16)35-5/h8-11,13-14,21,31H,6-7,12,15H2,1-5H3
InChIKeyCVGBTXMVVAETSX-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.40
Rot. Bonds6

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

(1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone (PubChem CID 175045698) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone
PubChem CID175045698
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name(1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone
SMILESCOc1ccc(-c2[nH]c3ccc(C(=O)C4CCCN4C(C)(C)C)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C27H31F3N2O3/c1-26(2,3)32-12-6-7-21(32)25(33)17-8-10-20-18(13-17)19(15-27(28,29)30)24(31-20)16-9-11-22(34-4)23(14-16)35-5/h8-11,13-14,21,31H,6-7,12,15H2,1-5H3
InChIKeyCVGBTXMVVAETSX-UHFFFAOYSA-N
XLogP6.40
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 134230750
(1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone
CID 175046726
2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
CID 134241037
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
CID 134230544
[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate
CID 134230944
2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 134231018
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyrazin-2-ylethanone
CID 134230916
1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide
CID 134241038
N-cycloheptyl-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carboxamide
CID 150682988
[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 155210876
2-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazole
CID 155226007
1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 150790938

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone?
The IUPAC name of (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone (CID 175045698) is (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone?
The canonical SMILES for (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone is COc1ccc(-c2[nH]c3ccc(C(=O)C4CCCN4C(C)(C)C)cc3c2CC(F)(F)F)cc1OC.
What is the InChIKey of (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone?
The InChIKey is CVGBTXMVVAETSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-26(2,3)32-12-6-7-21(32)25(33)17-8-10-20-18(13-17)19(15-27(28,29)30)24(31-20)16-9-11-22(34-4)23(14-16)35-5/h8-11,13-14,21,31H,6-7,12,15H2,1-5H3.
What are the key properties of (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone?
(1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone has a molecular weight of 488.55 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrolidin-2-yl)-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]methanone is sourced from PubChem (CID 175045698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).