N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O3 — CID 4283483

IUPACN-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCc1cccc2c(C=NNC(=O)C3COc4ccccc4O3)c[nH]c12
InChIInChI=1S/C20H19N3O3/c1-2-13-6-5-7-15-14(10-21-19(13)15)11-22-23-20(24)18-12-25-16-8-3-4-9-17(16)26-18/h3-11,18,21H,2,12H2,1H3,(H,23,24)
InChIKeyMHKDUBAQLNTMFM-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.02
Rot. Bonds4

About N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4283483) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4283483
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCc1cccc2c(C=NNC(=O)C3COc4ccccc4O3)c[nH]c12
InChIInChI=1S/C20H19N3O3/c1-2-13-6-5-7-15-14(10-21-19(13)15)11-22-23-20(24)18-12-25-16-8-3-4-9-17(16)26-18/h3-11,18,21H,2,12H2,1H3,(H,23,24)
InChIKeyMHKDUBAQLNTMFM-UHFFFAOYSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.02
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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Related Compounds

(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897345
(3R)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6866552
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171979122
(3S)-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136792682
(3R)-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136792681
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42992096

Frequently Asked Questions

What is the IUPAC name of N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4283483) is N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCc1cccc2c(C=NNC(=O)C3COc4ccccc4O3)c[nH]c12.
What is the InChIKey of N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MHKDUBAQLNTMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-13-6-5-7-15-14(10-21-19(13)15)11-22-23-20(24)18-12-25-16-8-3-4-9-17(16)26-18/h3-11,18,21H,2,12H2,1H3,(H,23,24).
What are the key properties of N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4283483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).