2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid

C13H8BrClN2O3 — CID 141272477

IUPAC2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid
SMILESCOc1cc2[nH]c3c(C(=O)O)cc(Br)nc3c2cc1Cl
InChIInChI=1S/C13H8BrClN2O3/c1-20-9-4-8-5(2-7(9)15)11-12(16-8)6(13(18)19)3-10(14)17-11/h2-4,16H,1H3,(H,18,19)
InChIKeyWWIKIYWBQMKDQW-UHFFFAOYSA-N
MW355.58 g/mol
LogP3.84
Rot. Bonds2

About 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid

2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid (PubChem CID 141272477) has the molecular formula C13H8BrClN2O3 and a molecular weight of 355.58 g/mol. Its IUPAC name is 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid
PubChem CID141272477
Molecular FormulaC13H8BrClN2O3
Molecular Weight355.58 g/mol
Exact Mass353.94
IUPAC Name2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid
SMILESCOc1cc2[nH]c3c(C(=O)O)cc(Br)nc3c2cc1Cl
InChIInChI=1S/C13H8BrClN2O3/c1-20-9-4-8-5(2-7(9)15)11-12(16-8)6(13(18)19)3-10(14)17-11/h2-4,16H,1H3,(H,18,19)
InChIKeyWWIKIYWBQMKDQW-UHFFFAOYSA-N
XLogP3.84
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
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 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The IUPAC name of 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid (CID 141272477) is 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The canonical SMILES for 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid is COc1cc2[nH]c3c(C(=O)O)cc(Br)nc3c2cc1Cl.
What is the InChIKey of 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The InChIKey is WWIKIYWBQMKDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O3/c1-20-9-4-8-5(2-7(9)15)11-12(16-8)6(13(18)19)3-10(14)17-11/h2-4,16H,1H3,(H,18,19).
What are the key properties of 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid?
2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid has a molecular weight of 355.58 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-chloro-7-methoxy-5H-pyrido[3,2-b]indole-4-carboxylic acid is sourced from PubChem (CID 141272477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).