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

C22H19FN2O3S — CID 69097179

IUPACethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Cc2c(-c3ccsc3)[nH]c3cc(OC)c(F)cc23)n1
InChIInChI=1S/C22H19FN2O3S/c1-3-28-22(26)18-6-4-5-14(24-18)9-16-15-10-17(23)20(27-2)11-19(15)25-21(16)13-7-8-29-12-13/h4-8,10-12,25H,3,9H2,1-2H3
InChIKeyTTWOBJNAQFCNIN-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.21
Rot. Bonds6

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

ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate (PubChem CID 69097179) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
PubChem CID69097179
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Nameethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Cc2c(-c3ccsc3)[nH]c3cc(OC)c(F)cc23)n1
InChIInChI=1S/C22H19FN2O3S/c1-3-28-22(26)18-6-4-5-14(24-18)9-16-15-10-17(23)20(27-2)11-19(15)25-21(16)13-7-8-29-12-13/h4-8,10-12,25H,3,9H2,1-2H3
InChIKeyTTWOBJNAQFCNIN-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 ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate (CID 69097179) is ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(Cc2c(-c3ccsc3)[nH]c3cc(OC)c(F)cc23)n1.
What is the InChIKey of ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
The InChIKey is TTWOBJNAQFCNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-3-28-22(26)18-6-4-5-14(24-18)9-16-15-10-17(23)20(27-2)11-19(15)25-21(16)13-7-8-29-12-13/h4-8,10-12,25H,3,9H2,1-2H3.
What are the key properties of ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate?
ethyl 6-[(5-fluoro-6-methoxy-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 ethyl 6-[(5-fluoro-6-methoxy-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 69097179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).