ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate

C23H18F3NO3 — CID 1484835

IUPACethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2n2ccccc12
InChIInChI=1S/C23H18F3NO3/c1-2-29-22(28)21-18-10-9-17(13-20(18)27-11-4-3-8-19(21)27)30-14-15-6-5-7-16(12-15)23(24,25)26/h3-13H,2,14H2,1H3
InChIKeyCIQWQCCCKISODC-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.87
Rot. Bonds5

About ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate

ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate (PubChem CID 1484835) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate
PubChem CID1484835
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Nameethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2n2ccccc12
InChIInChI=1S/C23H18F3NO3/c1-2-29-22(28)21-18-10-9-17(13-20(18)27-11-4-3-8-19(21)27)30-14-15-6-5-7-16(12-15)23(24,25)26/h3-13H,2,14H2,1H3
InChIKeyCIQWQCCCKISODC-UHFFFAOYSA-N
XLogP5.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate (CID 1484835) is ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate is CCOC(=O)c1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2n2ccccc12.
What is the InChIKey of ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is CIQWQCCCKISODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3/c1-2-29-22(28)21-18-10-9-17(13-20(18)27-11-4-3-8-19(21)27)30-14-15-6-5-7-16(12-15)23(24,25)26/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate?
ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 1484835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).