N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide

C20H20N4O2 — CID 135460444

IUPACN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N4O2/c1-3-19(25)23-15-10-8-14(9-11-15)20(26)24-21-12-17-13(2)22-18-7-5-4-6-16(17)18/h4-12,22H,3H2,1-2H3,(H,23,25)(H,24,26)/b21-12+
InChIKeyIUBMFEIWTINICY-CIAFOILYSA-N
MW348.41 g/mol
LogP3.59
Rot. Bonds5

About N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide

N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide (PubChem CID 135460444) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide
PubChem CID135460444
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N4O2/c1-3-19(25)23-15-10-8-14(9-11-15)20(26)24-21-12-17-13(2)22-18-7-5-4-6-16(17)18/h4-12,22H,3H2,1-2H3,(H,23,25)(H,24,26)/b21-12+
InChIKeyIUBMFEIWTINICY-CIAFOILYSA-N
XLogP3.59
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.59
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide?
The IUPAC name of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide (CID 135460444) is N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide.
What is the SMILES notation for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide?
The canonical SMILES for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide?
The InChIKey is IUBMFEIWTINICY-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-19(25)23-15-10-8-14(9-11-15)20(26)24-21-12-17-13(2)22-18-7-5-4-6-16(17)18/h4-12,22H,3H2,1-2H3,(H,23,25)(H,24,26)/b21-12+.
What are the key properties of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide?
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide has a molecular weight of 348.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-(propanoylamino)benzamide is sourced from PubChem (CID 135460444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).