ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate

C22H16F3NO3 — CID 132917739

IUPACethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c2n(c1C)-c1ccccc1C2=O
InChIInChI=1S/C22H16F3NO3/c1-3-29-21(28)17-12(2)26-16-7-5-4-6-15(16)20(27)19(26)18(17)13-8-10-14(11-9-13)22(23,24)25/h4-11H,3H2,1-2H3
InChIKeyRMMHOLKPRUBCHT-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.19
Rot. Bonds3

About ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate

ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate (PubChem CID 132917739) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate
PubChem CID132917739
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Nameethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c2n(c1C)-c1ccccc1C2=O
InChIInChI=1S/C22H16F3NO3/c1-3-29-21(28)17-12(2)26-16-7-5-4-6-15(16)20(27)19(26)18(17)13-8-10-14(11-9-13)22(23,24)25/h4-11H,3H2,1-2H3
InChIKeyRMMHOLKPRUBCHT-UHFFFAOYSA-N
XLogP5.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methoxy-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134627131
ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate
CID 25181429
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2441220
ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 67483583
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 5-(2-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 151127201
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate (CID 132917739) is ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c2n(c1C)-c1ccccc1C2=O.
What is the InChIKey of ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate?
The InChIKey is RMMHOLKPRUBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3/c1-3-29-21(28)17-12(2)26-16-7-5-4-6-15(16)20(27)19(26)18(17)13-8-10-14(11-9-13)22(23,24)25/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate?
ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 132917739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).