1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one

C25H26N2O2 — CID 164619932

IUPAC1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one
SMILESCc1cccc(CNCCOc2cccc3c2CC(=O)N3Cc2ccccc2)c1
InChIInChI=1S/C25H26N2O2/c1-19-7-5-10-21(15-19)17-26-13-14-29-24-12-6-11-23-22(24)16-25(28)27(23)18-20-8-3-2-4-9-20/h2-12,15,26H,13-14,16-18H2,1H3
InChIKeyJGMWMHBTXUDMOB-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.25
Rot. Bonds8

About 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one

1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one (PubChem CID 164619932) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one
PubChem CID164619932
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one
SMILESCc1cccc(CNCCOc2cccc3c2CC(=O)N3Cc2ccccc2)c1
InChIInChI=1S/C25H26N2O2/c1-19-7-5-10-21(15-19)17-26-13-14-29-24-12-6-11-23-22(24)16-25(28)27(23)18-20-8-3-2-4-9-20/h2-12,15,26H,13-14,16-18H2,1H3
InChIKeyJGMWMHBTXUDMOB-UHFFFAOYSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one?
The IUPAC name of 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one (CID 164619932) is 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one?
The canonical SMILES for 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one is Cc1cccc(CNCCOc2cccc3c2CC(=O)N3Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one?
The InChIKey is JGMWMHBTXUDMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-19-7-5-10-21(15-19)17-26-13-14-29-24-12-6-11-23-22(24)16-25(28)27(23)18-20-8-3-2-4-9-20/h2-12,15,26H,13-14,16-18H2,1H3.
What are the key properties of 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one?
1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one has a molecular weight of 386.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[(3-methylphenyl)methylamino]ethoxy]-3H-indol-2-one is sourced from PubChem (CID 164619932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).