(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H18N4O3 — CID 9237203

IUPAC(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESN#CCCn1cc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C21H18N4O3/c22-10-5-11-25-13-15(16-6-1-2-7-17(16)25)12-23-24-21(26)20-14-27-18-8-3-4-9-19(18)28-20/h1-4,6-9,12-13,20H,5,11,14H2,(H,24,26)/b23-12-/t20-/m1/s1
InChIKeyLYPYDUOYKVUIFO-BRTCBXNNSA-N
MW374.40 g/mol
LogP2.85
Rot. Bonds5

About (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9237203) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9237203
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESN#CCCn1cc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C21H18N4O3/c22-10-5-11-25-13-15(16-6-1-2-7-17(16)25)12-23-24-21(26)20-14-27-18-8-3-4-9-19(18)28-20/h1-4,6-9,12-13,20H,5,11,14H2,(H,24,26)/b23-12-/t20-/m1/s1
InChIKeyLYPYDUOYKVUIFO-BRTCBXNNSA-N
XLogP2.85
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6866552
(3R)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238412
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331414
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42912500
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4040412
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
N-[[1-(2-cyanoethyl)indol-3-yl]methylideneamino]pyrazine-2-carboxamide
CID 2324051
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
N-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9237203) is (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is N#CCCn1cc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)c2ccccc21.
What is the InChIKey of (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LYPYDUOYKVUIFO-BRTCBXNNSA-N. The full InChI is InChI=1S/C21H18N4O3/c22-10-5-11-25-13-15(16-6-1-2-7-17(16)25)12-23-24-21(26)20-14-27-18-8-3-4-9-19(18)28-20/h1-4,6-9,12-13,20H,5,11,14H2,(H,24,26)/b23-12-/t20-/m1/s1.
What are the key properties of (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9237203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).