ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate

C16H12BrClN2O2 — CID 12852038

IUPACethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)c(Br)c2c1-c1ccccn1
InChIInChI=1S/C16H12BrClN2O2/c1-2-22-16(21)15-13(10-5-3-4-8-19-10)12-11(20-15)7-6-9(18)14(12)17/h3-8,20H,2H2,1H3
InChIKeyOCBWNNQCGAQUTR-UHFFFAOYSA-N
MW379.64 g/mol
LogP4.82
Rot. Bonds3

About ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate

ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate (PubChem CID 12852038) has the molecular formula C16H12BrClN2O2 and a molecular weight of 379.64 g/mol. Its IUPAC name is ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate
PubChem CID12852038
Molecular FormulaC16H12BrClN2O2
Molecular Weight379.64 g/mol
Exact Mass377.98
IUPAC Nameethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)c(Br)c2c1-c1ccccn1
InChIInChI=1S/C16H12BrClN2O2/c1-2-22-16(21)15-13(10-5-3-4-8-19-10)12-11(20-15)7-6-9(18)14(12)17/h3-8,20H,2H2,1H3
InChIKeyOCBWNNQCGAQUTR-UHFFFAOYSA-N
XLogP4.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-chloro-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 601590
diethyl 4-oxo-1H-1,5-naphthyridine-2,3-dicarboxylate
CID 57068684
ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate
CID 69353100
ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate
CID 177496354
ethyl 4-bromo-3-hydroxy-1H-indole-2-carboxylate
CID 54708469
ethyl 6-bromo-5-chloro-3-(1,3-thiazol-2-yl)-1H-indole-2-carboxylate
CID 70567586
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960
ethyl pyridine-2-carboxylate
CID 17307
ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
CID 70471541
6-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate
CID 20541492
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 3,5-difluoro-2-pyridin-2-ylbenzoate
CID 56590056

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate (CID 12852038) is ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)c(Br)c2c1-c1ccccn1.
What is the InChIKey of ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate?
The InChIKey is OCBWNNQCGAQUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O2/c1-2-22-16(21)15-13(10-5-3-4-8-19-10)12-11(20-15)7-6-9(18)14(12)17/h3-8,20H,2H2,1H3.
What are the key properties of ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate?
ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate has a molecular weight of 379.64 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate is sourced from PubChem (CID 12852038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).