N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide

C21H19N5O5 — CID 3733593

IUPACN-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc(OCC(=O)/N=N/c2c(O)n(CCCC#N)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N5O5/c1-14-8-9-18(17(12-14)26(29)30)31-13-19(27)23-24-20-15-6-2-3-7-16(15)25(21(20)28)11-5-4-10-22/h2-3,6-9,12,28H,4-5,11,13H2,1H3/b24-23+
InChIKeyFDIJIFGXHUBRPS-WCWDXBQESA-N
MW421.41 g/mol
LogP4.56
Rot. Bonds8

About N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide

N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide (PubChem CID 3733593) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide
PubChem CID3733593
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC NameN-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc(OCC(=O)/N=N/c2c(O)n(CCCC#N)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N5O5/c1-14-8-9-18(17(12-14)26(29)30)31-13-19(27)23-24-20-15-6-2-3-7-16(15)25(21(20)28)11-5-4-10-22/h2-3,6-9,12,28H,4-5,11,13H2,1H3/b24-23+
InChIKeyFDIJIFGXHUBRPS-WCWDXBQESA-N
XLogP4.56
TPSA143.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3936690
ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 135957357
2-(2-bromophenoxy)-N-(2-hydroxy-5-methyl-1-propylindol-3-yl)iminoacetamide
CID 4501600
2-(3,5-dimethylphenoxy)-N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]iminoacetamide
CID 135674746
2-(2,4-dichlorophenoxy)-N-[2-hydroxy-5-methyl-1-(3-methylbutyl)indol-3-yl]iminoacetamide
CID 4503375
2-(4-cyanophenoxy)-N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)iminoacetamide
CID 135838548
[2-hydroxy-3-[[2-(4-methylphenoxy)acetyl]diazenyl]indol-1-yl]methyl-dimethylazanium
CID 135848863
2-(2-chlorophenoxy)-N-(1-ethyl-2-hydroxyindol-3-yl)iminoacetamide
CID 135674715
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-phenoxyacetamide
CID 963929
N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino-2-naphthalen-2-yloxyacetamide
CID 4503009
N,N'-bis[(2-hydroxy-5-methyl-1-pentylindol-3-yl)imino]butanediamide
CID 4502441
N-(2-hydroxy-1,5-dimethylindol-3-yl)imino-2-(2-methyl-4-propan-2-ylphenoxy)acetamide
CID 1243514

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide (CID 3733593) is N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide is Cc1ccc(OCC(=O)/N=N/c2c(O)n(CCCC#N)c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide?
The InChIKey is FDIJIFGXHUBRPS-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N5O5/c1-14-8-9-18(17(12-14)26(29)30)31-13-19(27)23-24-20-15-6-2-3-7-16(15)25(21(20)28)11-5-4-10-22/h2-3,6-9,12,28H,4-5,11,13H2,1H3/b24-23+.
What are the key properties of N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide?
N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide has a molecular weight of 421.41 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 3733593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).