ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C26H22F3NO2S — CID 22676831

IUPACethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C3CC3)cs2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3NO2S/c1-2-32-25(31)24-23(22-13-18(15-33-22)17-10-11-17)20-8-3-4-9-21(20)30(24)14-16-6-5-7-19(12-16)26(27,28)29/h3-9,12-13,15,17H,2,10-11,14H2,1H3
InChIKeyWPSIVCSPMPCCPL-UHFFFAOYSA-N
MW469.53 g/mol
LogP7.49
Rot. Bonds6

About ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 22676831) has the molecular formula C26H22F3NO2S and a molecular weight of 469.53 g/mol. Its IUPAC name is ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID22676831
Molecular FormulaC26H22F3NO2S
Molecular Weight469.53 g/mol
Exact Mass469.13
IUPAC Nameethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C3CC3)cs2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3NO2S/c1-2-32-25(31)24-23(22-13-18(15-33-22)17-10-11-17)20-8-3-4-9-21(20)30(24)14-16-6-5-7-19(12-16)26(27,28)29/h3-9,12-13,15,17H,2,10-11,14H2,1H3
InChIKeyWPSIVCSPMPCCPL-UHFFFAOYSA-N
XLogP7.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676755
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
ethyl 5-hydroxy-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066138
ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
CID 59066129
ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
CID 59494010
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 167092328
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
3-methoxy-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 142438224
3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 59066240
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 22676831) is ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1c(-c2cc(C3CC3)cs2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is WPSIVCSPMPCCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO2S/c1-2-32-25(31)24-23(22-13-18(15-33-22)17-10-11-17)20-8-3-4-9-21(20)30(24)14-16-6-5-7-19(12-16)26(27,28)29/h3-9,12-13,15,17H,2,10-11,14H2,1H3.
What are the key properties of ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 22676831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).