6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H22ClN3O3 — CID 135644252

IUPAC6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1c(Cl)[nH]c3ccccc13)CO2
InChIInChI=1S/C22H22ClN3O3/c1-22(2,3)13-8-9-17-18(10-13)29-19(12-28-17)21(27)26-24-11-15-14-6-4-5-7-16(14)25-20(15)23/h4-11,19,25H,12H2,1-3H3,(H,26,27)/b24-11-
InChIKeyYIXKNEJFHKJGJW-MYKKPKGFSA-N
MW411.89 g/mol
LogP4.41
Rot. Bonds3

About 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135644252) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135644252
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1c(Cl)[nH]c3ccccc13)CO2
InChIInChI=1S/C22H22ClN3O3/c1-22(2,3)13-8-9-17-18(10-13)29-19(12-28-17)21(27)26-24-11-15-14-6-4-5-7-16(14)25-20(15)23/h4-11,19,25H,12H2,1-3H3,(H,26,27)/b24-11-
InChIKeyYIXKNEJFHKJGJW-MYKKPKGFSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.41
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'}

Analyze 6-tert-butyl-N-[(Z)-(2-chloro-1H-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)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7315852
(3S)-6-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7269630
(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5424823
(3R)-6-tert-butyl-N-[(E)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39076040
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3313258
(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682741
(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136792725
6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135648471
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
2-[(Z)-[[(3R)-6-tert-butyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
CID 6970999
(3S)-6-tert-butyl-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6863066

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135644252) is 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1c(Cl)[nH]c3ccccc13)CO2.
What is the InChIKey of 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YIXKNEJFHKJGJW-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-22(2,3)13-8-9-17-18(10-13)29-19(12-28-17)21(27)26-24-11-15-14-6-4-5-7-16(14)25-20(15)23/h4-11,19,25H,12H2,1-3H3,(H,26,27)/b24-11-.
What are the key properties of 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135644252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).