3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole

C12H8Br2N2O — CID 58028118

IUPAC3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole
SMILESCOc1ccc2[nH]c3ncc(Br)cc3c2c1Br
InChIInChI=1S/C12H8Br2N2O/c1-17-9-3-2-8-10(11(9)14)7-4-6(13)5-15-12(7)16-8/h2-5H,1H3,(H,15,16)
InChIKeyVVSKZKPEHPHCNF-UHFFFAOYSA-N
MW356.02 g/mol
LogP4.25
Rot. Bonds1

About 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole

3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole (PubChem CID 58028118) has the molecular formula C12H8Br2N2O and a molecular weight of 356.02 g/mol. Its IUPAC name is 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole
PubChem CID58028118
Molecular FormulaC12H8Br2N2O
Molecular Weight356.02 g/mol
Exact Mass353.90
IUPAC Name3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole
SMILESCOc1ccc2[nH]c3ncc(Br)cc3c2c1Br
InChIInChI=1S/C12H8Br2N2O/c1-17-9-3-2-8-10(11(9)14)7-4-6(13)5-15-12(7)16-8/h2-5H,1H3,(H,15,16)
InChIKeyVVSKZKPEHPHCNF-UHFFFAOYSA-N
XLogP4.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.02
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole?
The IUPAC name of 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole (CID 58028118) is 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole?
The canonical SMILES for 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole is COc1ccc2[nH]c3ncc(Br)cc3c2c1Br.
What is the InChIKey of 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole?
The InChIKey is VVSKZKPEHPHCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2O/c1-17-9-3-2-8-10(11(9)14)7-4-6(13)5-15-12(7)16-8/h2-5H,1H3,(H,15,16).
What are the key properties of 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole?
3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole has a molecular weight of 356.02 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-6-methoxy-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 58028118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).