3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide

C28H22N4O4 — CID 1098417

IUPAC3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)Cn2c(O)c(/N=N/C(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1
InChIInChI=1S/C28H22N4O4/c1-17-10-12-20(13-11-17)29-25(34)16-32-23-9-5-4-8-21(23)26(28(32)36)30-31-27(35)22-14-18-6-2-3-7-19(18)15-24(22)33/h2-15,33,36H,16H2,1H3,(H,29,34)/b31-30+
InChIKeyGBBPNMGSLZKXTF-NVQSTNCTSA-N
MW478.51 g/mol
LogP6.08
Rot. Bonds5

About 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide

3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide (PubChem CID 1098417) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide
PubChem CID1098417
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)Cn2c(O)c(/N=N/C(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1
InChIInChI=1S/C28H22N4O4/c1-17-10-12-20(13-11-17)29-25(34)16-32-23-9-5-4-8-21(23)26(28(32)36)30-31-27(35)22-14-18-6-2-3-7-19(18)15-24(22)33/h2-15,33,36H,16H2,1H3,(H,29,34)/b31-30+
InChIKeyGBBPNMGSLZKXTF-NVQSTNCTSA-N
XLogP6.08
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.08
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'}

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Related Compounds

2-(3-(2-(5-bromo-2-hydroxybenzoyl)hydrazono)-2-oxoindolin-1-yl)-N-p-tolylacetamide
CID 1048811
9-(4-(dimethylamino)phenyl)-2-hydroxy-6,11-dihydro-5H-benzo[a]carbazole-3-carboxylic acid
CID 16048235
N'-[(3Z)-1-Hexyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-1-naphthohydrazide
CID 135881498
N-[[2-hydroxy-5-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]imino]-2-(4-hydroxyphenyl)acetamide
CID 136086970
3-hydroxy-N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-naphthohydrazide
CID 598695
2-hydroxy-N-[(1-methyl-2-oxo-3-indolylidene)amino]benzamide
CID 678359
2-hydroxy-N-[(Z)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]amino]benzamide
CID 1080172
N-[3-({2-[1-(2-anilino-2-oxoethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}carbonyl)phenyl]benzamide
CID 1083415
3-hydroxy-N-[[2-oxo-1-(phenylmethyl)-3-indolylidene]amino]-2-naphthalenecarboxamide
CID 1098340
2-hydroxy-N-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]amino]benzamide
CID 1098386
2-(3-(2-(2-hydroxy-5-nitrobenzoyl)hydrazono)-2-oxoindolin-1-yl)-N-p-tolylacetamide
CID 4561275
N-(3-methyl-1-{[2-(5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]carbonyl}-4-phenyl-1,3-butadienyl)benzamide
CID 135490283

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide (CID 1098417) is 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide is Cc1ccc(NC(=O)Cn2c(O)c(/N=N/C(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1.
What is the InChIKey of 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide?
The InChIKey is GBBPNMGSLZKXTF-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-17-10-12-20(13-11-17)29-25(34)16-32-23-9-5-4-8-21(23)26(28(32)36)30-31-27(35)22-14-18-6-2-3-7-19(18)15-24(22)33/h2-15,33,36H,16H2,1H3,(H,29,34)/b31-30+.
What are the key properties of 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide?
3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]iminonaphthalene-2-carboxamide is sourced from PubChem (CID 1098417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).