methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate

C17H11FN2O2 — CID 66770222

IUPACmethyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(-c3ccc(C#N)c(F)c3)cc2c1
InChIInChI=1S/C17H11FN2O2/c1-22-17(21)11-4-5-15-13(6-11)8-16(20-15)10-2-3-12(9-19)14(18)7-10/h2-8,20H,1H3
InChIKeyGCDKOAIKJLCPQP-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.63
Rot. Bonds2

About methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate

methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate (PubChem CID 66770222) has the molecular formula C17H11FN2O2 and a molecular weight of 294.29 g/mol. Its IUPAC name is methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate
PubChem CID66770222
Molecular FormulaC17H11FN2O2
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Namemethyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(-c3ccc(C#N)c(F)c3)cc2c1
InChIInChI=1S/C17H11FN2O2/c1-22-17(21)11-4-5-15-13(6-11)8-16(20-15)10-2-3-12(9-19)14(18)7-10/h2-8,20H,1H3
InChIKeyGCDKOAIKJLCPQP-UHFFFAOYSA-N
XLogP3.63
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate (CID 66770222) is methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(-c3ccc(C#N)c(F)c3)cc2c1.
What is the InChIKey of methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate?
The InChIKey is GCDKOAIKJLCPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O2/c1-22-17(21)11-4-5-15-13(6-11)8-16(20-15)10-2-3-12(9-19)14(18)7-10/h2-8,20H,1H3.
What are the key properties of methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate?
methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate has a molecular weight of 294.29 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 66770222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).