N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H15N3O3 — CID 135603296

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3/c22-18(12-5-6-16-17(9-12)24-8-7-23-16)21-20-11-13-10-19-15-4-2-1-3-14(13)15/h1-6,9-11,19H,7-8H2,(H,21,22)/b20-11+
InChIKeyLPTIKHKGGLEOCG-RGVLZGJSSA-N
MW321.34 g/mol
LogP2.70
Rot. Bonds3

About N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135603296) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135603296
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3/c22-18(12-5-6-16-17(9-12)24-8-7-23-16)21-20-11-13-10-19-15-4-2-1-3-14(13)15/h1-6,9-11,19H,7-8H2,(H,21,22)/b20-11+
InChIKeyLPTIKHKGGLEOCG-RGVLZGJSSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135603296) is N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is LPTIKHKGGLEOCG-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(12-5-6-16-17(9-12)24-8-7-23-16)21-20-11-13-10-19-15-4-2-1-3-14(13)15/h1-6,9-11,19H,7-8H2,(H,21,22)/b20-11+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135603296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).