3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate

C23H22F3NO2 — CID 174465393

IUPAC3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate
SMILESCCOC=O.FC(F)(F)c1cccc(Cn2cc(C=C3CC3)c3ccccc32)c1
InChIInChI=1S/C20H16F3N.C3H6O2/c21-20(22,23)17-5-3-4-15(11-17)12-24-13-16(10-14-8-9-14)18-6-1-2-7-19(18)24;1-2-5-3-4/h1-7,10-11,13H,8-9,12H2;3H,2H2,1H3
InChIKeySVCDOGNNNYXCAA-UHFFFAOYSA-N
MW401.43 g/mol
LogP6.06
Rot. Bonds5

About 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate

3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate (PubChem CID 174465393) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate.

Molecular Properties

Compound Name3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate
PubChem CID174465393
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate
SMILESCCOC=O.FC(F)(F)c1cccc(Cn2cc(C=C3CC3)c3ccccc32)c1
InChIInChI=1S/C20H16F3N.C3H6O2/c21-20(22,23)17-5-3-4-15(11-17)12-24-13-16(10-14-8-9-14)18-6-1-2-7-19(18)24;1-2-5-3-4/h1-7,10-11,13H,8-9,12H2;3H,2H2,1H3
InChIKeySVCDOGNNNYXCAA-UHFFFAOYSA-N
XLogP6.06
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
CID 67883986
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CID 170864386
[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile
CID 158119936
1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone
CID 178072281
(5E)-3-ethyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 44714570
2-[3-(trifluoromethyl)phenyl]ethyl formate
CID 87333633
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
(5E)-3-methyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126197044
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 57248001
N-(3-fluoro-2-methylphenyl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 17234190
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate?
The IUPAC name of 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate (CID 174465393) is 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate.
What is the SMILES notation for 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate?
The canonical SMILES for 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate is CCOC=O.FC(F)(F)c1cccc(Cn2cc(C=C3CC3)c3ccccc32)c1.
What is the InChIKey of 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate?
The InChIKey is SVCDOGNNNYXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N.C3H6O2/c21-20(22,23)17-5-3-4-15(11-17)12-24-13-16(10-14-8-9-14)18-6-1-2-7-19(18)24;1-2-5-3-4/h1-7,10-11,13H,8-9,12H2;3H,2H2,1H3.
What are the key properties of 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate?
3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate has a molecular weight of 401.43 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylidenemethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole;ethyl formate is sourced from PubChem (CID 174465393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).