N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H16BrN3O4 — CID 3716669

IUPACN-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCn1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2cc(Br)ccc21
InChIInChI=1S/C20H16BrN3O4/c1-2-9-24-14-8-7-12(21)10-13(14)18(20(24)26)22-23-19(25)17-11-27-15-5-3-4-6-16(15)28-17/h2-8,10,17,26H,1,9,11H2/b23-22+
InChIKeyGHOCDHATPUZPBP-GHVJWSGMSA-N
MW442.27 g/mol
LogP4.75
Rot. Bonds4

About N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3716669) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3716669
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC NameN-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCn1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2cc(Br)ccc21
InChIInChI=1S/C20H16BrN3O4/c1-2-9-24-14-8-7-12(21)10-13(14)18(20(24)26)22-23-19(25)17-11-27-15-5-3-4-6-16(15)28-17/h2-8,10,17,26H,1,9,11H2/b23-22+
InChIKeyGHOCDHATPUZPBP-GHVJWSGMSA-N
XLogP4.75
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4255048
N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135571514
5-bromo-N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-hydroxybenzamide
CID 1098357
N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4210172
N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-methoxybenzamide
CID 3838803
(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1270594
(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7935153
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978703
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4174021
1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
CID 4253442
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
(3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51517951

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3716669) is N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C=CCn1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2cc(Br)ccc21.
What is the InChIKey of N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GHOCDHATPUZPBP-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c1-2-9-24-14-8-7-12(21)10-13(14)18(20(24)26)22-23-19(25)17-11-27-15-5-3-4-6-16(15)28-17/h2-8,10,17,26H,1,9,11H2/b23-22+.
What are the key properties of N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 442.27 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3716669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).