3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one

C22H22BrNO4 — CID 66835040

IUPAC3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one
SMILESCn1c2c(c3ccc(Br)cc31)C(=O)c1ccc(OCC(O)CO)cc1C2(C)C
InChIInChI=1S/C22H22BrNO4/c1-22(2)17-9-14(28-11-13(26)10-25)5-7-15(17)20(27)19-16-6-4-12(23)8-18(16)24(3)21(19)22/h4-9,13,25-26H,10-11H2,1-3H3
InChIKeyAFFFGOZNVKKVQH-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.54
Rot. Bonds4

About 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one

3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one (PubChem CID 66835040) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one
PubChem CID66835040
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one
SMILESCn1c2c(c3ccc(Br)cc31)C(=O)c1ccc(OCC(O)CO)cc1C2(C)C
InChIInChI=1S/C22H22BrNO4/c1-22(2)17-9-14(28-11-13(26)10-25)5-7-15(17)20(27)19-16-6-4-12(23)8-18(16)24(3)21(19)22/h4-9,13,25-26H,10-11H2,1-3H3
InChIKeyAFFFGOZNVKKVQH-UHFFFAOYSA-N
XLogP3.54
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-9-[(2R)-2,3-dihydroxypropoxy]-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 66833966
3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 77194267
3-hydroxy-8-(3-hydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 146416906
4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid
CID 118658811
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one
CID 118670145
8-methoxy-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 66835268
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
8-[(2R)-2,3-dihydroxypropoxy]-1-fluoro-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835137
3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 70195661
8-[(2R)-2,3-dihydroxypropoxy]-2-methoxy-10,10-dimethyl-11H-benzo[b]fluoren-5-one
CID 148501866
8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one
CID 66835002
8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
CID 66835077

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one (CID 66835040) is 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one is Cn1c2c(c3ccc(Br)cc31)C(=O)c1ccc(OCC(O)CO)cc1C2(C)C.
What is the InChIKey of 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one?
The InChIKey is AFFFGOZNVKKVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-22(2)17-9-14(28-11-13(26)10-25)5-7-15(17)20(27)19-16-6-4-12(23)8-18(16)24(3)21(19)22/h4-9,13,25-26H,10-11H2,1-3H3.
What are the key properties of 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one?
3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one has a molecular weight of 444.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one is sourced from PubChem (CID 66835040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).