N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide

C22H20N6O2 — CID 136861417

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1c[nH]c2ccccc12)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C22H20N6O2/c29-21(27-25-13-15-11-23-19-7-3-1-5-17(15)19)9-10-22(30)28-26-14-16-12-24-20-8-4-2-6-18(16)20/h1-8,11-14,23-24H,9-10H2,(H,27,29)(H,28,30)/b25-13-,26-14+
InChIKeyUJQSTGZFRSLPCE-KGRJIBJCSA-N
MW400.44 g/mol
LogP3.03
Rot. Bonds7

About N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide

N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide (PubChem CID 136861417) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
PubChem CID136861417
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1c[nH]c2ccccc12)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C22H20N6O2/c29-21(27-25-13-15-11-23-19-7-3-1-5-17(15)19)9-10-22(30)28-26-14-16-12-24-20-8-4-2-6-18(16)20/h1-8,11-14,23-24H,9-10H2,(H,27,29)(H,28,30)/b25-13-,26-14+
InChIKeyUJQSTGZFRSLPCE-KGRJIBJCSA-N
XLogP3.03
TPSA114.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
CID 172933261
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
1-hydroxy-3-(1H-indol-3-ylmethylideneamino)urea
CID 137212579
N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136720944
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide
CID 790904
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
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-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]decanamide
CID 4153907

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide (CID 136861417) is N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide is O=C(CCC(=O)N/N=C/c1c[nH]c2ccccc12)N/N=C\c1c[nH]c2ccccc12.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide?
The InChIKey is UJQSTGZFRSLPCE-KGRJIBJCSA-N. The full InChI is InChI=1S/C22H20N6O2/c29-21(27-25-13-15-11-23-19-7-3-1-5-17(15)19)9-10-22(30)28-26-14-16-12-24-20-8-4-2-6-18(16)20/h1-8,11-14,23-24H,9-10H2,(H,27,29)(H,28,30)/b25-13-,26-14+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide?
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide has a molecular weight of 400.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide is sourced from PubChem (CID 136861417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).