methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate

C13H8BrClN2O2 — CID 86663042

IUPACmethyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc2c1[nH]c1cc(Cl)ccc12
InChIInChI=1S/C13H8BrClN2O2/c1-19-13(18)8-5-10(14)17-11-7-3-2-6(15)4-9(7)16-12(8)11/h2-5,16H,1H3
InChIKeyRJGATEXCMUADQW-UHFFFAOYSA-N
MW339.58 g/mol
LogP3.92
Rot. Bonds1

About methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate

methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate (PubChem CID 86663042) has the molecular formula C13H8BrClN2O2 and a molecular weight of 339.58 g/mol. Its IUPAC name is methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate
PubChem CID86663042
Molecular FormulaC13H8BrClN2O2
Molecular Weight339.58 g/mol
Exact Mass337.95
IUPAC Namemethyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc2c1[nH]c1cc(Cl)ccc12
InChIInChI=1S/C13H8BrClN2O2/c1-19-13(18)8-5-10(14)17-11-7-3-2-6(15)4-9(7)16-12(8)11/h2-5,16H,1H3
InChIKeyRJGATEXCMUADQW-UHFFFAOYSA-N
XLogP3.92
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate?
The IUPAC name of methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate (CID 86663042) is methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate is COC(=O)c1cc(Br)nc2c1[nH]c1cc(Cl)ccc12.
What is the InChIKey of methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate?
The InChIKey is RJGATEXCMUADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O2/c1-19-13(18)8-5-10(14)17-11-7-3-2-6(15)4-9(7)16-12(8)11/h2-5,16H,1H3.
What are the key properties of methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate?
methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate has a molecular weight of 339.58 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate is sourced from PubChem (CID 86663042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).