1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol

C24H28ClNO2 — CID 145010894

IUPAC1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol
SMILESCC(=O)c1cc(-c2ccccc2)n2cccc(Cl)c12.CC1CCCC(C)(O)C1
InChIInChI=1S/C16H12ClNO.C8H16O/c1-11(19)13-10-15(12-6-3-2-4-7-12)18-9-5-8-14(17)16(13)18;1-7-4-3-5-8(2,9)6-7/h2-10H,1H3;7,9H,3-6H2,1-2H3
InChIKeyPPZBDLULJBAVMA-UHFFFAOYSA-N
MW397.95 g/mol
LogP6.41
Rot. Bonds2

About 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol

1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol (PubChem CID 145010894) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol
PubChem CID145010894
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol
SMILESCC(=O)c1cc(-c2ccccc2)n2cccc(Cl)c12.CC1CCCC(C)(O)C1
InChIInChI=1S/C16H12ClNO.C8H16O/c1-11(19)13-10-15(12-6-3-2-4-7-12)18-9-5-8-14(17)16(13)18;1-7-4-3-5-8(2,9)6-7/h2-10H,1H3;7,9H,3-6H2,1-2H3
InChIKeyPPZBDLULJBAVMA-UHFFFAOYSA-N
XLogP6.41
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol?
The IUPAC name of 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol (CID 145010894) is 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol is CC(=O)c1cc(-c2ccccc2)n2cccc(Cl)c12.CC1CCCC(C)(O)C1.
What is the InChIKey of 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol?
The InChIKey is PPZBDLULJBAVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO.C8H16O/c1-11(19)13-10-15(12-6-3-2-4-7-12)18-9-5-8-14(17)16(13)18;1-7-4-3-5-8(2,9)6-7/h2-10H,1H3;7,9H,3-6H2,1-2H3.
What are the key properties of 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol?
1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol has a molecular weight of 397.95 g/mol, XLogP of 6.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol is sourced from PubChem (CID 145010894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).