2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one

C21H20BrNO — CID 46221368

IUPAC2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one
SMILESCC12C=CC=CN1C(C1=CCCCC1)=C(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C21H20BrNO/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/h5-7,9-14H,2-4,8H2,1H3
InChIKeyCRBQOYDWOHCZBA-UHFFFAOYSA-N
MW382.30 g/mol
LogP5.39
Rot. Bonds2

About 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one

2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one (PubChem CID 46221368) has the molecular formula C21H20BrNO and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one
PubChem CID46221368
Molecular FormulaC21H20BrNO
Molecular Weight382.30 g/mol
Exact Mass381.07
IUPAC Name2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one
SMILESCC12C=CC=CN1C(C1=CCCCC1)=C(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C21H20BrNO/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/h5-7,9-14H,2-4,8H2,1H3
InChIKeyCRBQOYDWOHCZBA-UHFFFAOYSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one?
The IUPAC name of 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one (CID 46221368) is 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one?
The canonical SMILES for 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one is CC12C=CC=CN1C(C1=CCCCC1)=C(c1ccc(Br)cc1)C2=O.
What is the InChIKey of 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one?
The InChIKey is CRBQOYDWOHCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO/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/h5-7,9-14H,2-4,8H2,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one?
2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one has a molecular weight of 382.30 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(cyclohexen-1-yl)-8a-methylindolizin-1-one is sourced from PubChem (CID 46221368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).