1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone

C23H28ClN3O2 — CID 20866287

IUPAC1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(C(O)CN3CCN(c4cc(Cl)ccc4C)CC3)ccc21
InChIInChI=1S/C23H28ClN3O2/c1-16-3-5-20(24)14-22(16)26-11-9-25(10-12-26)15-23(29)19-4-6-21-18(13-19)7-8-27(21)17(2)28/h3-6,13-14,23,29H,7-12,15H2,1-2H3
InChIKeyFRRHGAGXDMRXQG-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.41
Rot. Bonds4

About 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone

1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 20866287) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID20866287
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(C(O)CN3CCN(c4cc(Cl)ccc4C)CC3)ccc21
InChIInChI=1S/C23H28ClN3O2/c1-16-3-5-20(24)14-22(16)26-11-9-25(10-12-26)15-23(29)19-4-6-21-18(13-19)7-8-27(21)17(2)28/h3-6,13-14,23,29H,7-12,15H2,1-2H3
InChIKeyFRRHGAGXDMRXQG-UHFFFAOYSA-N
XLogP3.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone (CID 20866287) is 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(C(O)CN3CCN(c4cc(Cl)ccc4C)CC3)ccc21.
What is the InChIKey of 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is FRRHGAGXDMRXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-16-3-5-20(24)14-22(16)26-11-9-25(10-12-26)15-23(29)19-4-6-21-18(13-19)7-8-27(21)17(2)28/h3-6,13-14,23,29H,7-12,15H2,1-2H3.
What are the key properties of 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone?
1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 413.95 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-hydroxyethyl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 20866287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).