methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate

C24H18F3NO2 — CID 57412465

IUPACmethyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)n(Cc2ccccc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H18F3NO2/c1-30-23(29)21-19-13-12-18(24(25,26)27)14-20(19)28(15-16-8-4-2-5-9-16)22(21)17-10-6-3-7-11-17/h2-14H,15H2,1H3
InChIKeyWFZQJIULURUIBD-UHFFFAOYSA-N
MW409.41 g/mol
LogP6.16
Rot. Bonds4

About methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate

methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate (PubChem CID 57412465) has the molecular formula C24H18F3NO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate
PubChem CID57412465
Molecular FormulaC24H18F3NO2
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Namemethyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)n(Cc2ccccc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H18F3NO2/c1-30-23(29)21-19-13-12-18(24(25,26)27)14-20(19)28(15-16-8-4-2-5-9-16)22(21)17-10-6-3-7-11-17/h2-14H,15H2,1H3
InChIKeyWFZQJIULURUIBD-UHFFFAOYSA-N
XLogP6.16
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10022216
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275444
Serazapine Hydrochloride
CID 60676

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate (CID 57412465) is methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate is COC(=O)c1c(-c2ccccc2)n(Cc2ccccc2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate?
The InChIKey is WFZQJIULURUIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2/c1-30-23(29)21-19-13-12-18(24(25,26)27)14-20(19)28(15-16-8-4-2-5-9-16)22(21)17-10-6-3-7-11-17/h2-14H,15H2,1H3.
What are the key properties of methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate?
methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate is sourced from PubChem (CID 57412465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).