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

C22H16N4O4 — CID 1098391

IUPACN-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O4/c27-21(17-11-5-7-13-19(17)26(29)30)24-23-20-16-10-4-6-12-18(16)25(22(20)28)14-15-8-2-1-3-9-15/h1-13,28H,14H2/b24-23+
InChIKeyPPQGHQZGIZKYTA-WCWDXBQESA-N
MW400.39 g/mol
LogP5.23
Rot. Bonds5

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

N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide (PubChem CID 1098391) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
PubChem CID1098391
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O4/c27-21(17-11-5-7-13-19(17)26(29)30)24-23-20-16-10-4-6-12-18(16)25(22(20)28)14-15-8-2-1-3-9-15/h1-13,28H,14H2/b24-23+
InChIKeyPPQGHQZGIZKYTA-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-4-chloro-3-nitrobenzamide
CID 3702673
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469
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-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399
1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol
CID 157445350
4-amino-N-(1-benzyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642096
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049
2-chloro-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172299
2-[2-hydroxy-3-[(2-hydroxybenzoyl)diazenyl]indol-1-yl]acetate
CID 4090975
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
CID 2592780
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135894645

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide?
The IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide (CID 1098391) is N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide.
What is the SMILES notation for N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide?
The canonical SMILES for N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide is O=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide?
The InChIKey is PPQGHQZGIZKYTA-WCWDXBQESA-N. The full InChI is InChI=1S/C22H16N4O4/c27-21(17-11-5-7-13-19(17)26(29)30)24-23-20-16-10-4-6-12-18(16)25(22(20)28)14-15-8-2-1-3-9-15/h1-13,28H,14H2/b24-23+.
What are the key properties of N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide?
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide 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-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide is sourced from PubChem (CID 1098391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).