N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide

C23H17N3O4 — CID 2592780

IUPACN-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O4/c27-22(16-10-11-19-20(12-16)30-14-29-19)25-24-21-17-8-4-5-9-18(17)26(23(21)28)13-15-6-2-1-3-7-15/h1-12,28H,13-14H2/b25-24+
InChIKeyJRHDIGRBXHIBNA-OCOZRVBESA-N
MW399.41 g/mol
LogP5.05
Rot. Bonds4

About N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide

N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide (PubChem CID 2592780) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
PubChem CID2592780
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O4/c27-22(16-10-11-19-20(12-16)30-14-29-19)25-24-21-17-8-4-5-9-18(17)26(23(21)28)13-15-6-2-1-3-7-15/h1-12,28H,13-14H2/b25-24+
InChIKeyJRHDIGRBXHIBNA-OCOZRVBESA-N
XLogP5.05
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.05
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'}

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Related Compounds

4-amino-N-(1-benzyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642096
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
N-(1-benzyl-2-hydroxyindol-3-yl)imino-5-chloro-2-hydroxybenzamide
CID 3532404
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
CID 1098391
4-hydroxy-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172294
N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 135468501
1-(1-benzyl-2-hydroxyindol-3-yl)iminoguanidine
CID 135754944
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 1366686
1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
CID 1048805

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide (CID 2592780) is N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide is O=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide?
The InChIKey is JRHDIGRBXHIBNA-OCOZRVBESA-N. The full InChI is InChI=1S/C23H17N3O4/c27-22(16-10-11-19-20(12-16)30-14-29-19)25-24-21-17-8-4-5-9-18(17)26(23(21)28)13-15-6-2-1-3-7-15/h1-12,28H,13-14H2/b25-24+.
What are the key properties of N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide?
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2592780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).