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

C22H19FN2O3S — CID 69097186

IUPACmethyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
SMILESCCOc1cc2[nH]c(-c3ccsc3)c(Cc3cccc(C(=O)OC)n3)c2cc1F
InChIInChI=1S/C22H19FN2O3S/c1-3-28-20-11-19-15(10-17(20)23)16(21(25-19)13-7-8-29-12-13)9-14-5-4-6-18(24-14)22(26)27-2/h4-8,10-12,25H,3,9H2,1-2H3
InChIKeyOMPMOERVKPEJPP-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.21
Rot. Bonds6

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

methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate (PubChem CID 69097186) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
PubChem CID69097186
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Namemethyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
SMILESCCOc1cc2[nH]c(-c3ccsc3)c(Cc3cccc(C(=O)OC)n3)c2cc1F
InChIInChI=1S/C22H19FN2O3S/c1-3-28-20-11-19-15(10-17(20)23)16(21(25-19)13-7-8-29-12-13)9-14-5-4-6-18(24-14)22(26)27-2/h4-8,10-12,25H,3,9H2,1-2H3
InChIKeyOMPMOERVKPEJPP-UHFFFAOYSA-N
XLogP5.21
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate (CID 69097186) is methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate is CCOc1cc2[nH]c(-c3ccsc3)c(Cc3cccc(C(=O)OC)n3)c2cc1F.
What is the InChIKey of methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
The InChIKey is OMPMOERVKPEJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-3-28-20-11-19-15(10-17(20)23)16(21(25-19)13-7-8-29-12-13)9-14-5-4-6-18(24-14)22(26)27-2/h4-8,10-12,25H,3,9H2,1-2H3.
What are the key properties of methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
methyl 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 69097186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).