3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

C23H29N3O — CID 78108787

IUPAC3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESCc1ccc(N2CCN(CCCCC3C(=O)Nc4ccccc43)CC2)cc1
InChIInChI=1S/C23H29N3O/c1-18-9-11-19(12-10-18)26-16-14-25(15-17-26)13-5-4-7-21-20-6-2-3-8-22(20)24-23(21)27/h2-3,6,8-12,21H,4-5,7,13-17H2,1H3,(H,24,27)
InChIKeyCKVWSZXKFYZQFF-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.02
Rot. Bonds6

About 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (PubChem CID 78108787) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
PubChem CID78108787
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESCc1ccc(N2CCN(CCCCC3C(=O)Nc4ccccc43)CC2)cc1
InChIInChI=1S/C23H29N3O/c1-18-9-11-19(12-10-18)26-16-14-25(15-17-26)13-5-4-7-21-20-6-2-3-8-22(20)24-23(21)27/h2-3,6,8-12,21H,4-5,7,13-17H2,1H3,(H,24,27)
InChIKeyCKVWSZXKFYZQFF-UHFFFAOYSA-N
XLogP4.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (CID 78108787) is 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is Cc1ccc(N2CCN(CCCCC3C(=O)Nc4ccccc43)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The InChIKey is CKVWSZXKFYZQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-18-9-11-19(12-10-18)26-16-14-25(15-17-26)13-5-4-7-21-20-6-2-3-8-22(20)24-23(21)27/h2-3,6,8-12,21H,4-5,7,13-17H2,1H3,(H,24,27).
What are the key properties of 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one has a molecular weight of 363.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 78108787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).