N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide

C20H19N3O2 — CID 172933261

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19N3O2/c1-14-6-8-15(9-7-14)19(24)10-11-20(25)23-22-13-16-12-21-18-5-3-2-4-17(16)18/h2-9,12-13,21H,10-11H2,1H3,(H,23,25)/b22-13+
InChIKeyBOXXAEBGIMIEPD-LPYMAVHISA-N
MW333.39 g/mol
LogP3.59
Rot. Bonds6

About N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide

N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 172933261) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID172933261
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19N3O2/c1-14-6-8-15(9-7-14)19(24)10-11-20(25)23-22-13-16-12-21-18-5-3-2-4-17(16)18/h2-9,12-13,21H,10-11H2,1H3,(H,23,25)/b22-13+
InChIKeyBOXXAEBGIMIEPD-LPYMAVHISA-N
XLogP3.59
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.59
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'}

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Related Compounds

N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 136612344
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 136664551
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136720944
N-(4-chloro-2-methylphenyl)-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3915697
N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide
CID 3864324
N-(1H-indol-3-ylmethylideneamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 1391069
N-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135795104
N-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 137054711

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide (CID 172933261) is N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is BOXXAEBGIMIEPD-LPYMAVHISA-N. The full InChI is InChI=1S/C20H19N3O2/c1-14-6-8-15(9-7-14)19(24)10-11-20(25)23-22-13-16-12-21-18-5-3-2-4-17(16)18/h2-9,12-13,21H,10-11H2,1H3,(H,23,25)/b22-13+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide?
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 333.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 172933261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).