methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate

C22H19FN2O4S — CID 69097007

IUPACmethyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCCOc1cc2[nH]c(-c3ccsc3)c(C(O)c3cccc(C(=O)OC)n3)c2cc1F
InChIInChI=1S/C22H19FN2O4S/c1-3-29-18-10-17-13(9-14(18)23)19(20(25-17)12-7-8-30-11-12)21(26)15-5-4-6-16(24-15)22(27)28-2/h4-11,21,25-26H,3H2,1-2H3
InChIKeyGXAQBICLYZUTFD-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.70
Rot. Bonds6

About methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate

methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate (PubChem CID 69097007) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
PubChem CID69097007
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Namemethyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCCOc1cc2[nH]c(-c3ccsc3)c(C(O)c3cccc(C(=O)OC)n3)c2cc1F
InChIInChI=1S/C22H19FN2O4S/c1-3-29-18-10-17-13(9-14(18)23)19(20(25-17)12-7-8-30-11-12)21(26)15-5-4-6-16(24-15)22(27)28-2/h4-11,21,25-26H,3H2,1-2H3
InChIKeyGXAQBICLYZUTFD-UHFFFAOYSA-N
XLogP4.70
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate (CID 69097007) is methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate is CCOc1cc2[nH]c(-c3ccsc3)c(C(O)c3cccc(C(=O)OC)n3)c2cc1F.
What is the InChIKey of methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
The InChIKey is GXAQBICLYZUTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-3-29-18-10-17-13(9-14(18)23)19(20(25-17)12-7-8-30-11-12)21(26)15-5-4-6-16(24-15)22(27)28-2/h4-11,21,25-26H,3H2,1-2H3.
What are the key properties of methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate?
methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)-hydroxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 69097007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).