ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate

C16H12BrFN2O2 — CID 70568559

IUPACethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(F)c(Br)cc2c1-c1ccccn1
InChIInChI=1S/C16H12BrFN2O2/c1-2-22-16(21)15-14(12-5-3-4-6-19-12)9-7-10(17)11(18)8-13(9)20-15/h3-8,20H,2H2,1H3
InChIKeyRTSHLJKDRBYREP-UHFFFAOYSA-N
MW363.19 g/mol
LogP4.31
Rot. Bonds3

About ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate

ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate (PubChem CID 70568559) has the molecular formula C16H12BrFN2O2 and a molecular weight of 363.19 g/mol. Its IUPAC name is ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate
PubChem CID70568559
Molecular FormulaC16H12BrFN2O2
Molecular Weight363.19 g/mol
Exact Mass362.01
IUPAC Nameethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(F)c(Br)cc2c1-c1ccccn1
InChIInChI=1S/C16H12BrFN2O2/c1-2-22-16(21)15-14(12-5-3-4-6-19-12)9-7-10(17)11(18)8-13(9)20-15/h3-8,20H,2H2,1H3
InChIKeyRTSHLJKDRBYREP-UHFFFAOYSA-N
XLogP4.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate (CID 70568559) is ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(F)c(Br)cc2c1-c1ccccn1.
What is the InChIKey of ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate?
The InChIKey is RTSHLJKDRBYREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O2/c1-2-22-16(21)15-14(12-5-3-4-6-19-12)9-7-10(17)11(18)8-13(9)20-15/h3-8,20H,2H2,1H3.
What are the key properties of ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate?
ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate has a molecular weight of 363.19 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-fluoro-3-pyridin-2-yl-1H-indole-2-carboxylate is sourced from PubChem (CID 70568559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).