methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate

C13H9BrN2O2 — CID 57458947

IUPACmethyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3ncc(Br)cc3c2c1
InChIInChI=1S/C13H9BrN2O2/c1-18-13(17)7-2-3-11-9(4-7)10-5-8(14)6-15-12(10)16-11/h2-6H,1H3,(H,15,16)
InChIKeyXSSABRUCLXIQNS-UHFFFAOYSA-N
MW305.13 g/mol
LogP3.27
Rot. Bonds1

About methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate

methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate (PubChem CID 57458947) has the molecular formula C13H9BrN2O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
PubChem CID57458947
Molecular FormulaC13H9BrN2O2
Molecular Weight305.13 g/mol
Exact Mass303.98
IUPAC Namemethyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3ncc(Br)cc3c2c1
InChIInChI=1S/C13H9BrN2O2/c1-18-13(17)7-2-3-11-9(4-7)10-5-8(14)6-15-12(10)16-11/h2-6H,1H3,(H,15,16)
InChIKeyXSSABRUCLXIQNS-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate?
The IUPAC name of methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate (CID 57458947) is methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate?
The canonical SMILES for methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate is COC(=O)c1ccc2[nH]c3ncc(Br)cc3c2c1.
What is the InChIKey of methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate?
The InChIKey is XSSABRUCLXIQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2/c1-18-13(17)7-2-3-11-9(4-7)10-5-8(14)6-15-12(10)16-11/h2-6H,1H3,(H,15,16).
What are the key properties of methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate?
methyl 3-bromo-9H-pyrido[2,3-b]indole-6-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 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate is sourced from PubChem (CID 57458947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).