N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide

C26H18N4O4 — CID 137172295

IUPACN-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2cccc3ccccc23)c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H18N4O4/c31-25(18-9-6-11-20(15-18)30(33)34)28-27-24-22-13-3-4-14-23(22)29(26(24)32)16-19-10-5-8-17-7-1-2-12-21(17)19/h1-15,32H,16H2/b28-27+
InChIKeyWQWDPRLGKRZCJX-BYYHNAKLSA-N
MW450.45 g/mol
LogP6.38
Rot. Bonds5

About N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide

N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide (PubChem CID 137172295) has the molecular formula C26H18N4O4 and a molecular weight of 450.45 g/mol. Its IUPAC name is N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
PubChem CID137172295
Molecular FormulaC26H18N4O4
Molecular Weight450.45 g/mol
Exact Mass450.13
IUPAC NameN-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2cccc3ccccc23)c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H18N4O4/c31-25(18-9-6-11-20(15-18)30(33)34)28-27-24-22-13-3-4-14-23(22)29(26(24)32)16-19-10-5-8-17-7-1-2-12-21(17)19/h1-15,32H,16H2/b28-27+
InChIKeyWQWDPRLGKRZCJX-BYYHNAKLSA-N
XLogP6.38
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 56.38
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-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
4-hydroxy-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172294
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
2-chloro-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172299
N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 136863459
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide
CID 135604124
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
methyl 2-[2-hydroxy-3-[(4-nitrobenzoyl)diazenyl]indol-1-yl]acetate
CID 135604078
1-ethyl-3-[(3-nitrophenyl)diazenyl]indol-2-ol
CID 3899807

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide (CID 137172295) is N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide is O=C(/N=N/c1c(O)n(Cc2cccc3ccccc23)c2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide?
The InChIKey is WQWDPRLGKRZCJX-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H18N4O4/c31-25(18-9-6-11-20(15-18)30(33)34)28-27-24-22-13-3-4-14-23(22)29(26(24)32)16-19-10-5-8-17-7-1-2-12-21(17)19/h1-15,32H,16H2/b28-27+.
What are the key properties of N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide?
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide has a molecular weight of 450.45 g/mol, XLogP of 6.38, 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-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide is sourced from PubChem (CID 137172295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).