N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide

C18H15N3O3 — CID 6866216

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide
SMILESCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H15N3O3/c1-21-10-14(13-4-2-3-5-15(13)21)18(22)20-19-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3,(H,20,22)/b19-9+
InChIKeyWYBLYTUBVUIQDG-DJKKODMXSA-N
MW321.34 g/mol
LogP2.67
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide (PubChem CID 6866216) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide
PubChem CID6866216
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide
SMILESCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H15N3O3/c1-21-10-14(13-4-2-3-5-15(13)21)18(22)20-19-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3,(H,20,22)/b19-9+
InChIKeyWYBLYTUBVUIQDG-DJKKODMXSA-N
XLogP2.67
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-Methyl-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]indole-3-carboxamide
CID 71604853
N'-(1H-indol-3-ylmethylene)-4-methoxybenzohydrazide
CID 135412131
Nicotinic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 6862671
7-(1,3-benzodioxol-5-yl)-3-ethyl-6H-pyrrolo[3,2-f]quinolin-9-one
CID 145957787
Methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
N'-(1,3-benzodioxol-5-ylmethylene)-3-(1H-indol-3-yl)propanohydrazide
CID 6870794
2-(3,4-dimethoxyphenyl)-N'-[(E)-(1,2-dimethyl-1H-indol-3-yl)methylidene]acetohydrazide
CID 6883912
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
5-methoxy-1,2-dimethyl-N'-[(E)-(1-methyl-1H-indol-3-yl)methylidene]-1H-indole-3-carbohydrazide
CID 9635778
(E)-N'-((1H-indol-3-yl)methylene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 135603296
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 3259700
N-[2-(1H-indol-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 5106913

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide (CID 6866216) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide is Cn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide?
The InChIKey is WYBLYTUBVUIQDG-DJKKODMXSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-21-10-14(13-4-2-3-5-15(13)21)18(22)20-19-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide is sourced from PubChem (CID 6866216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).