2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one

C21H16BrNO — CID 46220921

IUPAC2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one
SMILESCC12C=CC=CN1C(c1ccccc1)=C(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C21H16BrNO/c1-21-13-5-6-14-23(21)19(16-7-3-2-4-8-16)18(20(21)24)15-9-11-17(22)12-10-15/h2-14H,1H3
InChIKeyOMTWMBFAWFLNDF-UHFFFAOYSA-N
MW378.27 g/mol
LogP5.04
Rot. Bonds2

About 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one

2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one (PubChem CID 46220921) has the molecular formula C21H16BrNO and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one
PubChem CID46220921
Molecular FormulaC21H16BrNO
Molecular Weight378.27 g/mol
Exact Mass377.04
IUPAC Name2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one
SMILESCC12C=CC=CN1C(c1ccccc1)=C(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C21H16BrNO/c1-21-13-5-6-14-23(21)19(16-7-3-2-4-8-16)18(20(21)24)15-9-11-17(22)12-10-15/h2-14H,1H3
InChIKeyOMTWMBFAWFLNDF-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one
CID 46221132
2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one
CID 46221368
2-(2-chloro-4-pyridinyl)-8a-methyl-3-phenylindolizin-1-one
CID 46703282
8a-methyl-3-phenyl-2-[(E)-2-phenylethenyl]indolizin-1-one
CID 46221133
3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 3106868
3-(cyclohexen-1-yl)-2-(3,5-dimethylphenyl)-8a-methylindolizin-1-one
CID 46221367
1-bromo-4-phenylbenzene;N-methylmethanamine
CID 66862098
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one
CID 13129379
1-bromo-4-(4-iodophenyl)benzene;1-bromo-4-phenylbenzene
CID 162245084
1-(4-bromophenyl)-3-[4-[4-[3-(4-bromophenyl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-5-(4-phenylphenyl)benzene
CID 102428633
3-(4-phenylphenyl)-8a-pyridin-2-ylindolizin-1-one
CID 162662753

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one?
The IUPAC name of 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one (CID 46220921) is 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one.
What is the SMILES notation for 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one?
The canonical SMILES for 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one is CC12C=CC=CN1C(c1ccccc1)=C(c1ccc(Br)cc1)C2=O.
What is the InChIKey of 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one?
The InChIKey is OMTWMBFAWFLNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO/c1-21-13-5-6-14-23(21)19(16-7-3-2-4-8-16)18(20(21)24)15-9-11-17(22)12-10-15/h2-14H,1H3.
What are the key properties of 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one?
2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one has a molecular weight of 378.27 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-8a-methyl-3-phenylindolizin-1-one is sourced from PubChem (CID 46220921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).