1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride

C23H30ClN3O — CID 172708338

IUPAC1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CC(CCN2CCN(c3ccc(C)cc3)CC2)c2ccccc21.Cl
InChIInChI=1S/C23H29N3O.ClH/c1-18-7-9-21(10-8-18)25-15-13-24(14-16-25)12-11-20-17-26(19(2)27)23-6-4-3-5-22(20)23;/h3-10,20H,11-17H2,1-2H3;1H
InChIKeyDXCCTQNGYPBBNU-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.08
Rot. Bonds4

About 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride

1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride (PubChem CID 172708338) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride
PubChem CID172708338
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CC(CCN2CCN(c3ccc(C)cc3)CC2)c2ccccc21.Cl
InChIInChI=1S/C23H29N3O.ClH/c1-18-7-9-21(10-8-18)25-15-13-24(14-16-25)12-11-20-17-26(19(2)27)23-6-4-3-5-22(20)23;/h3-10,20H,11-17H2,1-2H3;1H
InChIKeyDXCCTQNGYPBBNU-UHFFFAOYSA-N
XLogP4.08
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride (CID 172708338) is 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride is CC(=O)N1CC(CCN2CCN(c3ccc(C)cc3)CC2)c2ccccc21.Cl.
What is the InChIKey of 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The InChIKey is DXCCTQNGYPBBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.ClH/c1-18-7-9-21(10-8-18)25-15-13-24(14-16-25)12-11-20-17-26(19(2)27)23-6-4-3-5-22(20)23;/h3-10,20H,11-17H2,1-2H3;1H.
What are the key properties of 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride has a molecular weight of 399.97 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 172708338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).