3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole

C12H7Br3N2O — CID 71125528

IUPAC3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole
SMILESCOc1c(Br)cc2[nH]c3ncc(Br)cc3c2c1Br
InChIInChI=1S/C12H7Br3N2O/c1-18-11-7(14)3-8-9(10(11)15)6-2-5(13)4-16-12(6)17-8/h2-4H,1H3,(H,16,17)
InChIKeyHXRFXQNDHZUFIO-UHFFFAOYSA-N
MW434.91 g/mol
LogP5.01
Rot. Bonds1

About 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole

3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole (PubChem CID 71125528) has the molecular formula C12H7Br3N2O and a molecular weight of 434.91 g/mol. Its IUPAC name is 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole
PubChem CID71125528
Molecular FormulaC12H7Br3N2O
Molecular Weight434.91 g/mol
Exact Mass431.81
IUPAC Name3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole
SMILESCOc1c(Br)cc2[nH]c3ncc(Br)cc3c2c1Br
InChIInChI=1S/C12H7Br3N2O/c1-18-11-7(14)3-8-9(10(11)15)6-2-5(13)4-16-12(6)17-8/h2-4H,1H3,(H,16,17)
InChIKeyHXRFXQNDHZUFIO-UHFFFAOYSA-N
XLogP5.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole?
The IUPAC name of 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole (CID 71125528) is 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole?
The canonical SMILES for 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole is COc1c(Br)cc2[nH]c3ncc(Br)cc3c2c1Br.
What is the InChIKey of 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole?
The InChIKey is HXRFXQNDHZUFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br3N2O/c1-18-11-7(14)3-8-9(10(11)15)6-2-5(13)4-16-12(6)17-8/h2-4H,1H3,(H,16,17).
What are the key properties of 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole?
3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole has a molecular weight of 434.91 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-tribromo-6-methoxy-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 71125528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).