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

C26H18N4O5 — CID 1049729

IUPAC3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide
SMILESO=C(/N=N/c1c(O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cc2ccccc2cc1O
InChIInChI=1S/C26H18N4O5/c31-23-14-18-8-2-1-7-17(18)13-21(23)25(32)28-27-24-20-10-3-4-11-22(20)29(26(24)33)15-16-6-5-9-19(12-16)30(34)35/h1-14,31,33H,15H2/b28-27+
InChIKeyIDZBDPFZPOXQSO-BYYHNAKLSA-N
MW466.45 g/mol
LogP6.09
Rot. Bonds5

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

3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide (PubChem CID 1049729) has the molecular formula C26H18N4O5 and a molecular weight of 466.45 g/mol. Its IUPAC name is 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide
PubChem CID1049729
Molecular FormulaC26H18N4O5
Molecular Weight466.45 g/mol
Exact Mass466.13
IUPAC Name3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide
SMILESO=C(/N=N/c1c(O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cc2ccccc2cc1O
InChIInChI=1S/C26H18N4O5/c31-23-14-18-8-2-1-7-17(18)13-21(23)25(32)28-27-24-20-10-3-4-11-22(20)29(26(24)33)15-16-6-5-9-19(12-16)30(34)35/h1-14,31,33H,15H2/b28-27+
InChIKeyIDZBDPFZPOXQSO-BYYHNAKLSA-N
XLogP6.09
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide (CID 1049729) is 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide is O=C(/N=N/c1c(O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cc2ccccc2cc1O.
What is the InChIKey of 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide?
The InChIKey is IDZBDPFZPOXQSO-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H18N4O5/c31-23-14-18-8-2-1-7-17(18)13-21(23)25(32)28-27-24-20-10-3-4-11-22(20)29(26(24)33)15-16-6-5-9-19(12-16)30(34)35/h1-14,31,33H,15H2/b28-27+.
What are the key properties of 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide?
3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide has a molecular weight of 466.45 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminonaphthalene-2-carboxamide is sourced from PubChem (CID 1049729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).