N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide

C19H17N5O6 — CID 3362751

IUPACN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
SMILESCc1cccc(OCC(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C19H17N5O6/c1-11-3-2-4-13(7-11)30-10-17(26)20-9-16(25)22-23-18-14-8-12(24(28)29)5-6-15(14)21-19(18)27/h2-8,21,27H,9-10H2,1H3,(H,20,26)/b23-22+
InChIKeyJZXUHPUMBMOHMB-GHVJWSGMSA-N
MW411.37 g/mol
LogP2.90
Rot. Bonds7

About N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide (PubChem CID 3362751) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
PubChem CID3362751
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
SMILESCc1cccc(OCC(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C19H17N5O6/c1-11-3-2-4-13(7-11)30-10-17(26)20-9-16(25)22-23-18-14-8-12(24(28)29)5-6-15(14)21-19(18)27/h2-8,21,27H,9-10H2,1H3,(H,20,26)/b23-22+
InChIKeyJZXUHPUMBMOHMB-GHVJWSGMSA-N
XLogP2.90
TPSA159.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.90
H-Bond Donors ≤ 53
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 N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide?
The IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide (CID 3362751) is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide?
The canonical SMILES for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide is Cc1cccc(OCC(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide?
The InChIKey is JZXUHPUMBMOHMB-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H17N5O6/c1-11-3-2-4-13(7-11)30-10-17(26)20-9-16(25)22-23-18-14-8-12(24(28)29)5-6-15(14)21-19(18)27/h2-8,21,27H,9-10H2,1H3,(H,20,26)/b23-22+.
What are the key properties of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide?
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide has a molecular weight of 411.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide is sourced from PubChem (CID 3362751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).