3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride

C25H33ClN2O2 — CID 44535253

IUPAC3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride
SMILESCc1ccc(OC2CCN(CCCCC3(C)C(=O)Nc4ccccc43)CC2)cc1.Cl
InChIInChI=1S/C25H32N2O2.ClH/c1-19-9-11-20(12-10-19)29-21-13-17-27(18-14-21)16-6-5-15-25(2)22-7-3-4-8-23(22)26-24(25)28;/h3-4,7-12,21H,5-6,13-18H2,1-2H3,(H,26,28);1H
InChIKeyOQMNXRKJBCRHHV-UHFFFAOYSA-N
MW429.00 g/mol
LogP5.34
Rot. Bonds7

About 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride

3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride (PubChem CID 44535253) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride
PubChem CID44535253
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride
SMILESCc1ccc(OC2CCN(CCCCC3(C)C(=O)Nc4ccccc43)CC2)cc1.Cl
InChIInChI=1S/C25H32N2O2.ClH/c1-19-9-11-20(12-10-19)29-21-13-17-27(18-14-21)16-6-5-15-25(2)22-7-3-4-8-23(22)26-24(25)28;/h3-4,7-12,21H,5-6,13-18H2,1-2H3,(H,26,28);1H
InChIKeyOQMNXRKJBCRHHV-UHFFFAOYSA-N
XLogP5.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxyphenisatin Acetate
CID 8269
4-[2-(Benzyl-methyl-amino)-ethoxy]-1,3-dihydro-indol-2-one
CID 10661630
N-(1-methyl-2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)-2-phenoxyacetamide
CID 16823178
2a-[4-{4-(2-Methoxyphenyl)piperazinyl}butyl]-2a,3,4,5-tetrahydrobenz[cd]indole-2(1H)-one
CID 9845006
2a-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10862697
3-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11545363
3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one
CID 11603891
2a-[4-[4-(4-Methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11732538
3-Ethyl-3-{4-[4-(4-methoxyphenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854186
1-Benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one
CID 24854269
3-Ethyl-3-{4-[4-(3-methoxyphenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854369
N-(4-(3-morpholinopropoxy)phenyl)-2-phenylacetamide
CID 25014774

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride?
The IUPAC name of 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride (CID 44535253) is 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride.
What is the SMILES notation for 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride?
The canonical SMILES for 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride is Cc1ccc(OC2CCN(CCCCC3(C)C(=O)Nc4ccccc43)CC2)cc1.Cl.
What is the InChIKey of 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride?
The InChIKey is OQMNXRKJBCRHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2.ClH/c1-19-9-11-20(12-10-19)29-21-13-17-27(18-14-21)16-6-5-15-25(2)22-7-3-4-8-23(22)26-24(25)28;/h3-4,7-12,21H,5-6,13-18H2,1-2H3,(H,26,28);1H.
What are the key properties of 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride?
3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride has a molecular weight of 429.00 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-[4-(4-methylphenoxy)piperidin-1-yl]butyl]-1H-indol-2-one;hydrochloride is sourced from PubChem (CID 44535253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).