ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate

C24H21FN2O3 — CID 69096866

IUPACethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Cc2c(-c3cccc(F)c3)[nH]c3cc(OC)ccc23)n1
InChIInChI=1S/C24H21FN2O3/c1-3-30-24(28)21-9-5-8-17(26-21)13-20-19-11-10-18(29-2)14-22(19)27-23(20)15-6-4-7-16(25)12-15/h4-12,14,27H,3,13H2,1-2H3
InChIKeyZMIRHURPIMFVDC-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.15
Rot. Bonds6

About ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate

ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate (PubChem CID 69096866) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate
PubChem CID69096866
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Nameethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Cc2c(-c3cccc(F)c3)[nH]c3cc(OC)ccc23)n1
InChIInChI=1S/C24H21FN2O3/c1-3-30-24(28)21-9-5-8-17(26-21)13-20-19-11-10-18(29-2)14-22(19)27-23(20)15-6-4-7-16(25)12-15/h4-12,14,27H,3,13H2,1-2H3
InChIKeyZMIRHURPIMFVDC-UHFFFAOYSA-N
XLogP5.15
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate (CID 69096866) is ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(Cc2c(-c3cccc(F)c3)[nH]c3cc(OC)ccc23)n1.
What is the InChIKey of ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate?
The InChIKey is ZMIRHURPIMFVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-3-30-24(28)21-9-5-8-17(26-21)13-20-19-11-10-18(29-2)14-22(19)27-23(20)15-6-4-7-16(25)12-15/h4-12,14,27H,3,13H2,1-2H3.
What are the key properties of ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate?
ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(3-fluorophenyl)-6-methoxy-1H-indol-3-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 69096866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).