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

C13H9BrN2O2 — CID 141272509

IUPACmethyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc2c1[nH]c1ccccc12
InChIInChI=1S/C13H9BrN2O2/c1-18-13(17)8-6-10(14)16-11-7-4-2-3-5-9(7)15-12(8)11/h2-6,15H,1H3
InChIKeyVJZCZTLZFFFPSC-UHFFFAOYSA-N
MW305.13 g/mol
LogP3.27
Rot. Bonds1

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

methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate (PubChem CID 141272509) has the molecular formula C13H9BrN2O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate
PubChem CID141272509
Molecular FormulaC13H9BrN2O2
Molecular Weight305.13 g/mol
Exact Mass303.98
IUPAC Namemethyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc2c1[nH]c1ccccc12
InChIInChI=1S/C13H9BrN2O2/c1-18-13(17)8-6-10(14)16-11-7-4-2-3-5-9(7)15-12(8)11/h2-6,15H,1H3
InChIKeyVJZCZTLZFFFPSC-UHFFFAOYSA-N
XLogP3.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.27
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-5H-pyrido[3,2-b]indole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate (CID 141272509) is methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate is COC(=O)c1cc(Br)nc2c1[nH]c1ccccc12.
What is the InChIKey of methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate?
The InChIKey is VJZCZTLZFFFPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2/c1-18-13(17)8-6-10(14)16-11-7-4-2-3-5-9(7)15-12(8)11/h2-6,15H,1H3.
What are the key properties of methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate?
methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate has a molecular weight of 305.13 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate is sourced from PubChem (CID 141272509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).