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

C32H39N3O2 — CID 24854269

IUPAC1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccccc3OC)CC2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H39N3O2/c1-3-32(27-15-7-8-16-28(27)35(31(32)36)25-26-13-5-4-6-14-26)19-11-12-20-33-21-23-34(24-22-33)29-17-9-10-18-30(29)37-2/h4-10,13-18H,3,11-12,19-25H2,1-2H3
InChIKeyVCJCWDIJWRZRLQ-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.88
Rot. Bonds10

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

1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one (PubChem CID 24854269) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one
PubChem CID24854269
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccccc3OC)CC2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H39N3O2/c1-3-32(27-15-7-8-16-28(27)35(31(32)36)25-26-13-5-4-6-14-26)19-11-12-20-33-21-23-34(24-22-33)29-17-9-10-18-30(29)37-2/h4-10,13-18H,3,11-12,19-25H2,1-2H3
InChIKeyVCJCWDIJWRZRLQ-UHFFFAOYSA-N
XLogP5.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one?
The IUPAC name of 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one (CID 24854269) is 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one.
What is the SMILES notation for 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one?
The canonical SMILES for 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one is CCC1(CCCCN2CCN(c3ccccc3OC)CC2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one?
The InChIKey is VCJCWDIJWRZRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-3-32(27-15-7-8-16-28(27)35(31(32)36)25-26-13-5-4-6-14-26)19-11-12-20-33-21-23-34(24-22-33)29-17-9-10-18-30(29)37-2/h4-10,13-18H,3,11-12,19-25H2,1-2H3.
What are the key properties of 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one?
1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one has a molecular weight of 497.68 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one is sourced from PubChem (CID 24854269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).