N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide

C22H15ClN4O4 — CID 3702673

IUPACN-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN4O4/c23-17-11-10-15(12-19(17)27(30)31)21(28)25-24-20-16-8-4-5-9-18(16)26(22(20)29)13-14-6-2-1-3-7-14/h1-12,29H,13H2/b25-24+
InChIKeyZVGPEJYQWNRLPL-OCOZRVBESA-N
MW434.84 g/mol
LogP5.88
Rot. Bonds5

About N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide

N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide (PubChem CID 3702673) has the molecular formula C22H15ClN4O4 and a molecular weight of 434.84 g/mol. Its IUPAC name is N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
PubChem CID3702673
Molecular FormulaC22H15ClN4O4
Molecular Weight434.84 g/mol
Exact Mass434.08
IUPAC NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN4O4/c23-17-11-10-15(12-19(17)27(30)31)21(28)25-24-20-16-8-4-5-9-18(16)26(22(20)29)13-14-6-2-1-3-7-14/h1-12,29H,13H2/b25-24+
InChIKeyZVGPEJYQWNRLPL-OCOZRVBESA-N
XLogP5.88
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 55.88
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide
CID 3696739
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
CID 1098391
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399
4-amino-N-(1-benzyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642096
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
CID 2592780
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469
N-(1-benzyl-2-hydroxyindol-3-yl)imino-5-chloro-2-hydroxybenzamide
CID 3532404
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide
CID 5030905
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol
CID 157445350

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide (CID 3702673) is N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide is O=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide?
The InChIKey is ZVGPEJYQWNRLPL-OCOZRVBESA-N. The full InChI is InChI=1S/C22H15ClN4O4/c23-17-11-10-15(12-19(17)27(30)31)21(28)25-24-20-16-8-4-5-9-18(16)26(22(20)29)13-14-6-2-1-3-7-14/h1-12,29H,13H2/b25-24+.
What are the key properties of N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide?
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide has a molecular weight of 434.84 g/mol, XLogP of 5.88, 5 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-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 3702673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).