3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one

C21H18BrNO — CID 164671340

IUPAC3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(n2c(-c3ccccc3Br)cc3ccccc32)C1
InChIInChI=1S/C21H18BrNO/c1-14-10-16(13-17(24)11-14)23-20-9-5-2-6-15(20)12-21(23)18-7-3-4-8-19(18)22/h2-9,12-14H,10-11H2,1H3
InChIKeyHSCGCWXHXJDWQP-UHFFFAOYSA-N
MW380.29 g/mol
LogP5.91
Rot. Bonds2

About 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one

3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one (PubChem CID 164671340) has the molecular formula C21H18BrNO and a molecular weight of 380.29 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one
PubChem CID164671340
Molecular FormulaC21H18BrNO
Molecular Weight380.29 g/mol
Exact Mass379.06
IUPAC Name3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(n2c(-c3ccccc3Br)cc3ccccc32)C1
InChIInChI=1S/C21H18BrNO/c1-14-10-16(13-17(24)11-14)23-20-9-5-2-6-15(20)12-21(23)18-7-3-4-8-19(18)22/h2-9,12-14H,10-11H2,1H3
InChIKeyHSCGCWXHXJDWQP-UHFFFAOYSA-N
XLogP5.91
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.29
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one
CID 164671341
2-(2-bromophenyl)-1-methylindole
CID 127263547
2-(2-bromophenyl)-1-ethylindole
CID 141407041
2-methyl-2,3-dihydropyrrolo[1,2-a]indol-1-one
CID 12820627
(5-methyl-6-oxoindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate
CID 172557886
6-methylidene-5H-indolo[1,2-c]quinazoline
CID 15966005
N-methylindolo[1,2-a]indol-11-imine
CID 155670179
2-(4-bromo-2-nitrophenyl)-1-phenylindole
CID 118197296
2-(2-bromophenyl)-N-tert-butyl-2-(1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)acetamide
CID 71507118
1-(4-methylphenyl)-2-naphthalen-1-ylindole
CID 177416658
1-[4-[2-(2-methylphenyl)indol-1-yl]phenyl]ethanone
CID 59664118
1-(2-bromophenyl)quinolin-2-one
CID 176515624

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one (CID 164671340) is 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one is CC1CC(=O)C=C(n2c(-c3ccccc3Br)cc3ccccc32)C1.
What is the InChIKey of 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one?
The InChIKey is HSCGCWXHXJDWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO/c1-14-10-16(13-17(24)11-14)23-20-9-5-2-6-15(20)12-21(23)18-7-3-4-8-19(18)22/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one?
3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one has a molecular weight of 380.29 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)indol-1-yl]-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 164671340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).