methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate

C21H18F3NO2 — CID 130432758

IUPACmethyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)cc(Cc1ccc(C(F)(F)F)cc1)n2C1CC1
InChIInChI=1S/C21H18F3NO2/c1-27-20(26)14-4-9-19-15(11-14)12-18(25(19)17-7-8-17)10-13-2-5-16(6-3-13)21(22,23)24/h2-6,9,11-12,17H,7-8,10H2,1H3
InChIKeyDZJVSLPTQSKOPL-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.37
Rot. Bonds4

About methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate

methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate (PubChem CID 130432758) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate
PubChem CID130432758
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namemethyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)cc(Cc1ccc(C(F)(F)F)cc1)n2C1CC1
InChIInChI=1S/C21H18F3NO2/c1-27-20(26)14-4-9-19-15(11-14)12-18(25(19)17-7-8-17)10-13-2-5-16(6-3-13)21(22,23)24/h2-6,9,11-12,17H,7-8,10H2,1H3
InChIKeyDZJVSLPTQSKOPL-UHFFFAOYSA-N
XLogP5.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432922
1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432993
methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 130432936
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
CID 172616143
1-cyclopropyl-2-ethylindole-5-carboxamide
CID 145369091
methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
CID 172616296
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate
CID 130432663
methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 83415039

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate (CID 130432758) is methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)cc(Cc1ccc(C(F)(F)F)cc1)n2C1CC1.
What is the InChIKey of methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate?
The InChIKey is DZJVSLPTQSKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-27-20(26)14-4-9-19-15(11-14)12-18(25(19)17-7-8-17)10-13-2-5-16(6-3-13)21(22,23)24/h2-6,9,11-12,17H,7-8,10H2,1H3.
What are the key properties of methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate?
methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate is sourced from PubChem (CID 130432758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).