N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide

C20H19IN4O2 — CID 3864324

IUPACN'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide
SMILESCc1cc(I)ccc1NC(=O)CCC(=O)NN=Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H19IN4O2/c1-13-10-15(21)6-7-17(13)24-19(26)8-9-20(27)25-23-12-14-11-22-18-5-3-2-4-16(14)18/h2-7,10-12,22H,8-9H2,1H3,(H,24,26)(H,25,27)
InChIKeySSIVIZGOTNFCRI-UHFFFAOYSA-N
MW474.30 g/mol
LogP3.95
Rot. Bonds6

About N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide

N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide (PubChem CID 3864324) has the molecular formula C20H19IN4O2 and a molecular weight of 474.30 g/mol. Its IUPAC name is N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide
PubChem CID3864324
Molecular FormulaC20H19IN4O2
Molecular Weight474.30 g/mol
Exact Mass474.06
IUPAC NameN'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide
SMILESCc1cc(I)ccc1NC(=O)CCC(=O)NN=Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H19IN4O2/c1-13-10-15(21)6-7-17(13)24-19(26)8-9-20(27)25-23-12-14-11-22-18-5-3-2-4-16(14)18/h2-7,10-12,22H,8-9H2,1H3,(H,24,26)(H,25,27)
InChIKeySSIVIZGOTNFCRI-UHFFFAOYSA-N
XLogP3.95
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3915697
N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136720944
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
3-(3,6-diiodocarbazol-9-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135554404
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
CID 172933261
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-(4-iodo-2-methylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 4596964
2-(4-chloro-2,6-dimethylphenoxy)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 154063383
2-(4-amino-2,6-dimethylphenoxy)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 137146824
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504

Frequently Asked Questions

What is the IUPAC name of N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide?
The IUPAC name of N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide (CID 3864324) is N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide.
What is the SMILES notation for N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide?
The canonical SMILES for N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide is Cc1cc(I)ccc1NC(=O)CCC(=O)NN=Cc1c[nH]c2ccccc12.
What is the InChIKey of N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide?
The InChIKey is SSIVIZGOTNFCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN4O2/c1-13-10-15(21)6-7-17(13)24-19(26)8-9-20(27)25-23-12-14-11-22-18-5-3-2-4-16(14)18/h2-7,10-12,22H,8-9H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide?
N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide has a molecular weight of 474.30 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide is sourced from PubChem (CID 3864324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).