N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O3 — CID 5331414

IUPACN-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1c(/C=N/NC(=O)C2COc3ccccc3O2)c2ccccc2n1C
InChIInChI=1S/C20H19N3O3/c1-13-15(14-7-3-4-8-16(14)23(13)2)11-21-22-20(24)19-12-25-17-9-5-6-10-18(17)26-19/h3-11,19H,12H2,1-2H3,(H,22,24)/b21-11+
InChIKeyTUSBBMMXOROXIT-SRZZPIQSSA-N
MW349.39 g/mol
LogP2.78
Rot. Bonds3

About N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 5331414) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID5331414
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1c(/C=N/NC(=O)C2COc3ccccc3O2)c2ccccc2n1C
InChIInChI=1S/C20H19N3O3/c1-13-15(14-7-3-4-8-16(14)23(13)2)11-21-22-20(24)19-12-25-17-9-5-6-10-18(17)26-19/h3-11,19H,12H2,1-2H3,(H,22,24)/b21-11+
InChIKeyTUSBBMMXOROXIT-SRZZPIQSSA-N
XLogP2.78
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.78
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

(3R)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6866552
(3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 95180978
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42912500
(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237203
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171979122
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5039465
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 5331414) is N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1c(/C=N/NC(=O)C2COc3ccccc3O2)c2ccccc2n1C.
What is the InChIKey of N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is TUSBBMMXOROXIT-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-15(14-7-3-4-8-16(14)23(13)2)11-21-22-20(24)19-12-25-17-9-5-6-10-18(17)26-19/h3-11,19H,12H2,1-2H3,(H,22,24)/b21-11+.
What are the key properties of N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 5331414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).