(1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone

C18H14Br3NO2 — CID 3060202

IUPAC(1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
SMILESCC(C)c1c(Br)c2ccccn2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H14Br3NO2/c1-9(2)14-15(21)13-5-3-4-6-22(13)16(14)17(23)10-7-11(19)18(24)12(20)8-10/h3-9,24H,1-2H3
InChIKeyBCLMMCYKWKQQCB-UHFFFAOYSA-N
MW516.03 g/mol
LogP6.29
Rot. Bonds3

About (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone

(1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone (PubChem CID 3060202) has the molecular formula C18H14Br3NO2 and a molecular weight of 516.03 g/mol. Its IUPAC name is (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
PubChem CID3060202
Molecular FormulaC18H14Br3NO2
Molecular Weight516.03 g/mol
Exact Mass512.86
IUPAC Name(1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
SMILESCC(C)c1c(Br)c2ccccn2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H14Br3NO2/c1-9(2)14-15(21)13-5-3-4-6-22(13)16(14)17(23)10-7-11(19)18(24)12(20)8-10/h3-9,24H,1-2H3
InChIKeyBCLMMCYKWKQQCB-UHFFFAOYSA-N
XLogP6.29
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.03
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The IUPAC name of (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone (CID 3060202) is (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone.
What is the SMILES notation for (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The canonical SMILES for (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone is CC(C)c1c(Br)c2ccccn2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The InChIKey is BCLMMCYKWKQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br3NO2/c1-9(2)14-15(21)13-5-3-4-6-22(13)16(14)17(23)10-7-11(19)18(24)12(20)8-10/h3-9,24H,1-2H3.
What are the key properties of (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
(1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone has a molecular weight of 516.03 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone is sourced from PubChem (CID 3060202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).