N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide

C23H18N4O4 — CID 135622191

IUPACN-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C23H18N4O4/c1-14(28)24-16-7-9-17(10-8-16)25-22(15-5-3-2-4-6-15)21-19-13-18(27(30)31)11-12-20(19)26-23(21)29/h2-13,26,29H,1H3,(H,24,28)/b25-22+
InChIKeyJJUWSKSVJCWZTF-YYDJUVGSSA-N
MW414.42 g/mol
LogP4.91
Rot. Bonds5

About N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide

N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide (PubChem CID 135622191) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
PubChem CID135622191
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC NameN-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C23H18N4O4/c1-14(28)24-16-7-9-17(10-8-16)25-22(15-5-3-2-4-6-15)21-19-13-18(27(30)31)11-12-20(19)26-23(21)29/h2-13,26,29H,1H3,(H,24,28)/b25-22+
InChIKeyJJUWSKSVJCWZTF-YYDJUVGSSA-N
XLogP4.91
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-acetamido-N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 135622141
3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135622002
1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 135622163
1-ethyl-3-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]urea
CID 135423060
3-[N-[3-[1-(1H-imidazol-5-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135815177
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
CID 154432622
3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135815208
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxamide
CID 135415859
1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one
CID 135815204
2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 172748803
N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide
CID 172829198

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide (CID 135622191) is N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide is CC(=O)Nc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide?
The InChIKey is JJUWSKSVJCWZTF-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-14(28)24-16-7-9-17(10-8-16)25-22(15-5-3-2-4-6-15)21-19-13-18(27(30)31)11-12-20(19)26-23(21)29/h2-13,26,29H,1H3,(H,24,28)/b25-22+.
What are the key properties of N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide?
N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide has a molecular weight of 414.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide is sourced from PubChem (CID 135622191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).