N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide

C22H16N4O4 — CID 1016399

IUPACN-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N4O4/c27-21(16-8-2-1-3-9-16)24-23-20-18-11-4-5-12-19(18)25(22(20)28)14-15-7-6-10-17(13-15)26(29)30/h1-13,28H,14H2/b24-23+
InChIKeyUNVCIZQEIKBTEN-WCWDXBQESA-N
MW400.39 g/mol
LogP5.23
Rot. Bonds5

About N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide

N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide (PubChem CID 1016399) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
PubChem CID1016399
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC NameN-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N4O4/c27-21(16-8-2-1-3-9-16)24-23-20-18-11-4-5-12-19(18)25(22(20)28)14-15-7-6-10-17(13-15)26(29)30/h1-13,28H,14H2/b24-23+
InChIKeyUNVCIZQEIKBTEN-WCWDXBQESA-N
XLogP5.23
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.23
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

N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
4-amino-N-(1-benzyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642096
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
CID 1098391
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
methyl 2-[2-hydroxy-3-[(4-nitrobenzoyl)diazenyl]indol-1-yl]acetate
CID 135604078
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
CID 2592780
3-[(4-nitrophenyl)diazenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-ol
CID 5244143

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide?
The IUPAC name of N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide (CID 1016399) is N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide.
What is the SMILES notation for N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide?
The canonical SMILES for N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide is O=C(/N=N/c1c(O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1ccccc1.
What is the InChIKey of N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide?
The InChIKey is UNVCIZQEIKBTEN-WCWDXBQESA-N. The full InChI is InChI=1S/C22H16N4O4/c27-21(16-8-2-1-3-9-16)24-23-20-18-11-4-5-12-19(18)25(22(20)28)14-15-7-6-10-17(13-15)26(29)30/h1-13,28H,14H2/b24-23+.
What are the key properties of N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide?
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide has a molecular weight of 400.39 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide is sourced from PubChem (CID 1016399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).