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

C20H18F3NO3 — CID 68699963

IUPACethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO3/c1-3-27-19(25)18-11-14-10-16(26-2)7-8-17(14)24(18)12-13-5-4-6-15(9-13)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyMKCDVISVLXDHID-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.89
Rot. Bonds5

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

ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 68699963) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID68699963
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nameethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO3/c1-3-27-19(25)18-11-14-10-16(26-2)7-8-17(14)24(18)12-13-5-4-6-15(9-13)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyMKCDVISVLXDHID-UHFFFAOYSA-N
XLogP4.89
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 154079979
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
ethyl 5-hydroxy-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066138
ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate
CID 22718732
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate
CID 71427681
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
ethyl 1-(4-ethoxycarbonylphenyl)-5-methoxyindole-2-carboxylate
CID 15881356
ethyl 7-bromo-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
CID 178180601
[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
CID 118159537
ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 56690107

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 68699963) is ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(OC)ccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is MKCDVISVLXDHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-3-27-19(25)18-11-14-10-16(26-2)7-8-17(14)24(18)12-13-5-4-6-15(9-13)20(21,22)23/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 68699963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).