N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide

C23H17N5O5 — CID 136961537

IUPACN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C23H17N5O5/c1-13-6-8-14(9-7-13)21(29)24-18-5-3-2-4-16(18)22(30)27-26-20-17-12-15(28(32)33)10-11-19(17)25-23(20)31/h2-12,25,31H,1H3,(H,24,29)/b27-26+
InChIKeyLBTGWFYTJUNPNL-CYYJNZCTSA-N
MW443.42 g/mol
LogP5.27
Rot. Bonds5

About N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide (PubChem CID 136961537) has the molecular formula C23H17N5O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide
PubChem CID136961537
Molecular FormulaC23H17N5O5
Molecular Weight443.42 g/mol
Exact Mass443.12
IUPAC NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C23H17N5O5/c1-13-6-8-14(9-7-13)21(29)24-18-5-3-2-4-16(18)22(30)27-26-20-17-12-15(28(32)33)10-11-19(17)25-23(20)31/h2-12,25,31H,1H3,(H,24,29)/b27-26+
InChIKeyLBTGWFYTJUNPNL-CYYJNZCTSA-N
XLogP5.27
TPSA150.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.27
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide?
The IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide (CID 136961537) is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide?
The canonical SMILES for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide is Cc1ccc(C(=O)Nc2ccccc2C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide?
The InChIKey is LBTGWFYTJUNPNL-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H17N5O5/c1-13-6-8-14(9-7-13)21(29)24-18-5-3-2-4-16(18)22(30)27-26-20-17-12-15(28(32)33)10-11-19(17)25-23(20)31/h2-12,25,31H,1H3,(H,24,29)/b27-26+.
What are the key properties of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide?
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide has a molecular weight of 443.42 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide is sourced from PubChem (CID 136961537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).