3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one

C25H33N3O2 — CID 24854186

IUPAC3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(OC)cc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H33N3O2/c1-3-25(22-8-4-5-9-23(22)26-24(25)29)14-6-7-15-27-16-18-28(19-17-27)20-10-12-21(30-2)13-11-20/h4-5,8-13H,3,6-7,14-19H2,1-2H3,(H,26,29)
InChIKeyQPPUPOCWKDEBEW-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.29
Rot. Bonds8

About 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one

3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one (PubChem CID 24854186) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one
PubChem CID24854186
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(OC)cc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H33N3O2/c1-3-25(22-8-4-5-9-23(22)26-24(25)29)14-6-7-15-27-16-18-28(19-17-27)20-10-12-21(30-2)13-11-20/h4-5,8-13H,3,6-7,14-19H2,1-2H3,(H,26,29)
InChIKeyQPPUPOCWKDEBEW-UHFFFAOYSA-N
XLogP4.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one?
The IUPAC name of 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one (CID 24854186) is 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one.
What is the SMILES notation for 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one?
The canonical SMILES for 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one is CCC1(CCCCN2CCN(c3ccc(OC)cc3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one?
The InChIKey is QPPUPOCWKDEBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-3-25(22-8-4-5-9-23(22)26-24(25)29)14-6-7-15-27-16-18-28(19-17-27)20-10-12-21(30-2)13-11-20/h4-5,8-13H,3,6-7,14-19H2,1-2H3,(H,26,29).
What are the key properties of 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one?
3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one has a molecular weight of 407.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one is sourced from PubChem (CID 24854186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).