2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide

C24H19N5O6 — CID 4561275

IUPAC2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide
SMILESCc1ccc(NC(=O)Cn2c(O)c(/N=N/C(=O)c3cc([N+](=O)[O-])ccc3O)c3ccccc32)cc1
InChIInChI=1S/C24H19N5O6/c1-14-6-8-15(9-7-14)25-21(31)13-28-19-5-3-2-4-17(19)22(24(28)33)26-27-23(32)18-12-16(29(34)35)10-11-20(18)30/h2-12,30,33H,13H2,1H3,(H,25,31)/b27-26+
InChIKeySNYQCOQSBMEOFD-CYYJNZCTSA-N
MW473.45 g/mol
LogP4.83
Rot. Bonds6

About 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide

2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide (PubChem CID 4561275) has the molecular formula C24H19N5O6 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide
PubChem CID4561275
Molecular FormulaC24H19N5O6
Molecular Weight473.45 g/mol
Exact Mass473.13
IUPAC Name2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide
SMILESCc1ccc(NC(=O)Cn2c(O)c(/N=N/C(=O)c3cc([N+](=O)[O-])ccc3O)c3ccccc32)cc1
InChIInChI=1S/C24H19N5O6/c1-14-6-8-15(9-7-14)25-21(31)13-28-19-5-3-2-4-17(19)22(24(28)33)26-27-23(32)18-12-16(29(34)35)10-11-20(18)30/h2-12,30,33H,13H2,1H3,(H,25,31)/b27-26+
InChIKeySNYQCOQSBMEOFD-CYYJNZCTSA-N
XLogP4.83
TPSA159.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide?
The IUPAC name of 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide (CID 4561275) is 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide.
What is the SMILES notation for 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide?
The canonical SMILES for 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide is Cc1ccc(NC(=O)Cn2c(O)c(/N=N/C(=O)c3cc([N+](=O)[O-])ccc3O)c3ccccc32)cc1.
What is the InChIKey of 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide?
The InChIKey is SNYQCOQSBMEOFD-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H19N5O6/c1-14-6-8-15(9-7-14)25-21(31)13-28-19-5-3-2-4-17(19)22(24(28)33)26-27-23(32)18-12-16(29(34)35)10-11-20(18)30/h2-12,30,33H,13H2,1H3,(H,25,31)/b27-26+.
What are the key properties of 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide?
2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide has a molecular weight of 473.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-5-nitrobenzamide is sourced from PubChem (CID 4561275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).