3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one

C25H33N3O — CID 24854108

IUPAC3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccccc3)CC2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C25H33N3O/c1-3-25(22-13-7-8-14-23(22)26(2)24(25)29)15-9-10-16-27-17-19-28(20-18-27)21-11-5-4-6-12-21/h4-8,11-14H,3,9-10,15-20H2,1-2H3
InChIKeyRVQMTJJHPYXXSR-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.30
Rot. Bonds7

About 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one

3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one (PubChem CID 24854108) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one.

Molecular Properties

Compound Name3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one
PubChem CID24854108
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccccc3)CC2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C25H33N3O/c1-3-25(22-13-7-8-14-23(22)26(2)24(25)29)15-9-10-16-27-17-19-28(20-18-27)21-11-5-4-6-12-21/h4-8,11-14H,3,9-10,15-20H2,1-2H3
InChIKeyRVQMTJJHPYXXSR-UHFFFAOYSA-N
XLogP4.30
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one?
The IUPAC name of 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one (CID 24854108) is 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one.
What is the SMILES notation for 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one?
The canonical SMILES for 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one is CCC1(CCCCN2CCN(c3ccccc3)CC2)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one?
The InChIKey is RVQMTJJHPYXXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-3-25(22-13-7-8-14-23(22)26(2)24(25)29)15-9-10-16-27-17-19-28(20-18-27)21-11-5-4-6-12-21/h4-8,11-14H,3,9-10,15-20H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one?
3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one has a molecular weight of 391.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one is sourced from PubChem (CID 24854108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).