5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C18H13F3NO3- — CID 154079979

IUPAC5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCOc1ccc2c(c1)cc(C(=O)[O-])n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3/c1-25-14-5-6-15-12(8-14)9-16(17(23)24)22(15)10-11-3-2-4-13(7-11)18(19,20)21/h2-9H,10H2,1H3,(H,23,24)/p-1
InChIKeyFGASBQPXBWCFPH-UHFFFAOYSA-M
MW348.30 g/mol
LogP3.08
Rot. Bonds4

About 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 154079979) has the molecular formula C18H13F3NO3- and a molecular weight of 348.30 g/mol. Its IUPAC name is 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Name5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID154079979
Molecular FormulaC18H13F3NO3-
Molecular Weight348.30 g/mol
Exact Mass348.09
IUPAC Name5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCOc1ccc2c(c1)cc(C(=O)[O-])n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3/c1-25-14-5-6-15-12(8-14)9-16(17(23)24)22(15)10-11-3-2-4-13(7-11)18(19,20)21/h2-9H,10H2,1H3,(H,23,24)/p-1
InChIKeyFGASBQPXBWCFPH-UHFFFAOYSA-M
XLogP3.08
TPSA54.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
ethyl 5-hydroxy-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066138
(E)-3-(4-methoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9021218
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
5-methoxy-1-[(3-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 20801220
2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one
CID 45031544
3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid
CID 67684562
methyl 3-[[5-methoxy-2-(3-methoxyphenyl)indol-1-yl]methyl]benzoate
CID 67685081
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568
2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78806167
[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
CID 118159537

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 154079979) is 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is COc1ccc2c(c1)cc(C(=O)[O-])n2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is FGASBQPXBWCFPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F3NO3/c1-25-14-5-6-15-12(8-14)9-16(17(23)24)22(15)10-11-3-2-4-13(7-11)18(19,20)21/h2-9H,10H2,1H3,(H,23,24)/p-1.
What are the key properties of 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 348.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 154079979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).