N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide

C27H27N3O2 — CID 135547637

IUPACN-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide
SMILESCCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3ccccc3)c2c1
InChIInChI=1S/C27H27N3O2/c1-3-4-8-19-11-16-25-23(17-19)24(18-28-30-27(31)21-9-6-5-7-10-21)26(29-25)20-12-14-22(32-2)15-13-20/h5-7,9-18,29H,3-4,8H2,1-2H3,(H,30,31)/b28-18+
InChIKeyAWTKPBRJTWFFOD-MTDXEUNCSA-N
MW425.53 g/mol
LogP5.95
Rot. Bonds8

About N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide

N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide (PubChem CID 135547637) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide
PubChem CID135547637
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC NameN-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide
SMILESCCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3ccccc3)c2c1
InChIInChI=1S/C27H27N3O2/c1-3-4-8-19-11-16-25-23(17-19)24(18-28-30-27(31)21-9-6-5-7-10-21)26(29-25)20-12-14-22(32-2)15-13-20/h5-7,9-18,29H,3-4,8H2,1-2H3,(H,30,31)/b28-18+
InChIKeyAWTKPBRJTWFFOD-MTDXEUNCSA-N
XLogP5.95
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide (CID 135547637) is N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide is CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3ccccc3)c2c1.
What is the InChIKey of N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide?
The InChIKey is AWTKPBRJTWFFOD-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-3-4-8-19-11-16-25-23(17-19)24(18-28-30-27(31)21-9-6-5-7-10-21)26(29-25)20-12-14-22(32-2)15-13-20/h5-7,9-18,29H,3-4,8H2,1-2H3,(H,30,31)/b28-18+.
What are the key properties of N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide?
N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide has a molecular weight of 425.53 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 135547637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).