methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate

C19H13ClF3NO3 — CID 21380621

IUPACmethyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)C(F)(F)F)cn(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C19H13ClF3NO3/c1-27-18(26)11-6-7-13-14(17(25)19(21,22)23)10-24(16(13)8-11)9-12-4-2-3-5-15(12)20/h2-8,10H,9H2,1H3
InChIKeyDPEUWLFIAZLSOZ-UHFFFAOYSA-N
MW395.76 g/mol
LogP4.87
Rot. Bonds4

About methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate

methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate (PubChem CID 21380621) has the molecular formula C19H13ClF3NO3 and a molecular weight of 395.76 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
PubChem CID21380621
Molecular FormulaC19H13ClF3NO3
Molecular Weight395.76 g/mol
Exact Mass395.05
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)C(F)(F)F)cn(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C19H13ClF3NO3/c1-27-18(26)11-6-7-13-14(17(25)19(21,22)23)10-24(16(13)8-11)9-12-4-2-3-5-15(12)20/h2-8,10H,9H2,1H3
InChIKeyDPEUWLFIAZLSOZ-UHFFFAOYSA-N
XLogP4.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.76
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
CID 22627441
methyl 1-[2-(diethylamino)-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 2194489
methyl 1-[2-(4-methoxyanilino)-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 21380599
methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 21380606
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
CID 67624107
methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
CID 22627302
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
CID 22627428
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-5-carboxylate
CID 22627488
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
CID 66888999

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate (CID 21380621) is methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate is COC(=O)c1ccc2c(C(=O)C(F)(F)F)cn(Cc3ccccc3Cl)c2c1.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate?
The InChIKey is DPEUWLFIAZLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO3/c1-27-18(26)11-6-7-13-14(17(25)19(21,22)23)10-24(16(13)8-11)9-12-4-2-3-5-15(12)20/h2-8,10H,9H2,1H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate has a molecular weight of 395.76 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate is sourced from PubChem (CID 21380621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).