[5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate

C23H14BrNO3 — CID 102460167

IUPAC[5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate
SMILESCC(=O)Oc1cccc2c1c1c(n2-c2ccc(Br)cc2)-c2ccccc2C1=O
InChIInChI=1S/C23H14BrNO3/c1-13(26)28-19-8-4-7-18-20(19)21-22(16-5-2-3-6-17(16)23(21)27)25(18)15-11-9-14(24)10-12-15/h2-12H,1H3
InChIKeyORGYSCHEETZOPD-UHFFFAOYSA-N
MW432.27 g/mol
LogP5.53
Rot. Bonds2

About [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate

[5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate (PubChem CID 102460167) has the molecular formula C23H14BrNO3 and a molecular weight of 432.27 g/mol. Its IUPAC name is [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate
PubChem CID102460167
Molecular FormulaC23H14BrNO3
Molecular Weight432.27 g/mol
Exact Mass431.02
IUPAC Name[5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate
SMILESCC(=O)Oc1cccc2c1c1c(n2-c2ccc(Br)cc2)-c2ccccc2C1=O
InChIInChI=1S/C23H14BrNO3/c1-13(26)28-19-8-4-7-18-20(19)21-22(16-5-2-3-6-17(16)23(21)27)25(18)15-11-9-14(24)10-12-15/h2-12H,1H3
InChIKeyORGYSCHEETZOPD-UHFFFAOYSA-N
XLogP5.53
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
CID 72702296
6-(4-fluorophenyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 138585218
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
triphenylen-1-yl acetate
CID 87276472
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
(2-iodo-1,3-dioxoisoindol-4-yl) acetate
CID 22119483
[9-(benzenesulfonyl)carbazol-4-yl] acetate
CID 11257063
(2-chloro-3-phenylphenyl) acetate
CID 54501671
[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate
CID 77468326
[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 135057575
(5-methyl-6,11-dioxobenzo[b]carbazol-2-yl) acetate
CID 10615565
tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate
CID 166107028

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate?
The IUPAC name of [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate (CID 102460167) is [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate.
What is the SMILES notation for [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate?
The canonical SMILES for [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate is CC(=O)Oc1cccc2c1c1c(n2-c2ccc(Br)cc2)-c2ccccc2C1=O.
What is the InChIKey of [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate?
The InChIKey is ORGYSCHEETZOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrNO3/c1-13(26)28-19-8-4-7-18-20(19)21-22(16-5-2-3-6-17(16)23(21)27)25(18)15-11-9-14(24)10-12-15/h2-12H,1H3.
What are the key properties of [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate?
[5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate has a molecular weight of 432.27 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-10-oxoindeno[1,2-b]indol-9-yl] acetate is sourced from PubChem (CID 102460167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).