2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide

C22H22N4O5 — CID 137034767

IUPAC2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H22N4O5/c27-20(13-31-17-9-6-15(7-10-17)14-4-2-1-3-5-14)24-25-21-18-12-16(26(29)30)8-11-19(18)23-22(21)28/h6-12,14,23,28H,1-5,13H2/b25-24+
InChIKeySBAVRKUBFOLSJD-OCOZRVBESA-N
MW422.44 g/mol
LogP5.52
Rot. Bonds6

About 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide

2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide (PubChem CID 137034767) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide.

Molecular Properties

Compound Name2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
PubChem CID137034767
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H22N4O5/c27-20(13-31-17-9-6-15(7-10-17)14-4-2-1-3-5-14)24-25-21-18-12-16(26(29)30)8-11-19(18)23-22(21)28/h6-12,14,23,28H,1-5,13H2/b25-24+
InChIKeySBAVRKUBFOLSJD-OCOZRVBESA-N
XLogP5.52
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-cyclohexylphenoxy)acetamide
CID 137172279
2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 172638845
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 3990281
N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide
CID 3480340
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
CID 135794995
(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide
CID 135677932
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide
CID 4996808
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide
CID 135829498
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]pyridine-2-carboxamide
CID 3101810

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide (CID 137034767) is 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide is O=C(COc1ccc(C2CCCCC2)cc1)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?
The InChIKey is SBAVRKUBFOLSJD-OCOZRVBESA-N. The full InChI is InChI=1S/C22H22N4O5/c27-20(13-31-17-9-6-15(7-10-17)14-4-2-1-3-5-14)24-25-21-18-12-16(26(29)30)8-11-19(18)23-22(21)28/h6-12,14,23,28H,1-5,13H2/b25-24+.
What are the key properties of 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?
2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide has a molecular weight of 422.44 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenoxy)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 137034767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).