(3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone

C21H13Br2NO2 — CID 3060200

IUPAC(3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone
SMILESO=C(c1ccc(O)c(Br)c1)c1c(-c2ccccc2)c(Br)c2ccccn12
InChIInChI=1S/C21H13Br2NO2/c22-15-12-14(9-10-17(15)25)21(26)20-18(13-6-2-1-3-7-13)19(23)16-8-4-5-11-24(16)20/h1-12,25H
InChIKeyZPJKZBJVHUHXJN-UHFFFAOYSA-N
MW471.15 g/mol
LogP6.07
Rot. Bonds3

About (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone

(3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone (PubChem CID 3060200) has the molecular formula C21H13Br2NO2 and a molecular weight of 471.15 g/mol. Its IUPAC name is (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone
PubChem CID3060200
Molecular FormulaC21H13Br2NO2
Molecular Weight471.15 g/mol
Exact Mass468.93
IUPAC Name(3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone
SMILESO=C(c1ccc(O)c(Br)c1)c1c(-c2ccccc2)c(Br)c2ccccn12
InChIInChI=1S/C21H13Br2NO2/c22-15-12-14(9-10-17(15)25)21(26)20-18(13-6-2-1-3-7-13)19(23)16-8-4-5-11-24(16)20/h1-12,25H
InChIKeyZPJKZBJVHUHXJN-UHFFFAOYSA-N
XLogP6.07
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.15
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone?
The IUPAC name of (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone (CID 3060200) is (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone.
What is the SMILES notation for (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone?
The canonical SMILES for (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone is O=C(c1ccc(O)c(Br)c1)c1c(-c2ccccc2)c(Br)c2ccccn12.
What is the InChIKey of (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone?
The InChIKey is ZPJKZBJVHUHXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2NO2/c22-15-12-14(9-10-17(15)25)21(26)20-18(13-6-2-1-3-7-13)19(23)16-8-4-5-11-24(16)20/h1-12,25H.
What are the key properties of (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone?
(3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone has a molecular weight of 471.15 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-hydroxyphenyl)-(1-bromo-2-phenylindolizin-3-yl)methanone is sourced from PubChem (CID 3060200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).