ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate

C24H21FN2O4 — CID 69096983

IUPACethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(O)c2c(-c3ccccc3)[nH]c3cc(OC)c(F)cc23)n1
InChIInChI=1S/C24H21FN2O4/c1-3-31-24(29)18-11-7-10-17(26-18)23(28)21-15-12-16(25)20(30-2)13-19(15)27-22(21)14-8-5-4-6-9-14/h4-13,23,27-28H,3H2,1-2H3
InChIKeyDKSGAAUTABAFAJ-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.64
Rot. Bonds6

About ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate

ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate (PubChem CID 69096983) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
PubChem CID69096983
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Nameethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(O)c2c(-c3ccccc3)[nH]c3cc(OC)c(F)cc23)n1
InChIInChI=1S/C24H21FN2O4/c1-3-31-24(29)18-11-7-10-17(26-18)23(28)21-15-12-16(25)20(30-2)13-19(15)27-22(21)14-8-5-4-6-9-14/h4-13,23,27-28H,3H2,1-2H3
InChIKeyDKSGAAUTABAFAJ-UHFFFAOYSA-N
XLogP4.64
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate (CID 69096983) is ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C(O)c2c(-c3ccccc3)[nH]c3cc(OC)c(F)cc23)n1.
What is the InChIKey of ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The InChIKey is DKSGAAUTABAFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-3-31-24(29)18-11-7-10-17(26-18)23(28)21-15-12-16(25)20(30-2)13-19(15)27-22(21)14-8-5-4-6-9-14/h4-13,23,27-28H,3H2,1-2H3.
What are the key properties of ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 69096983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).