(E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide

C20H17N5O6 — CID 135735435

IUPAC(E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C20H17N5O6/c1-31-14-6-2-12(3-7-14)4-9-17(26)21-11-18(27)23-24-19-15-10-13(25(29)30)5-8-16(15)22-20(19)28/h2-10,22,28H,11H2,1H3,(H,21,26)/b9-4+,24-23+
InChIKeySOOWOTNTGUWAMZ-VWIPVYSNSA-N
MW423.39 g/mol
LogP3.23
Rot. Bonds7

About (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 135735435) has the molecular formula C20H17N5O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID135735435
Molecular FormulaC20H17N5O6
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name(E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C20H17N5O6/c1-31-14-6-2-12(3-7-14)4-9-17(26)21-11-18(27)23-24-19-15-10-13(25(29)30)5-8-16(15)22-20(19)28/h2-10,22,28H,11H2,1H3,(H,21,26)/b9-4+,24-23+
InChIKeySOOWOTNTGUWAMZ-VWIPVYSNSA-N
XLogP3.23
TPSA159.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.23
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': 'Michael_acceptor_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-[(4-methylphenyl)amino]-N'-[(3E)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3257213
2-[(2-methylphenyl)amino]-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3822490
2-(3-methylphenoxy)-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide
CID 5016278
2-[2-nitro-4-(1,1,3,3-tetramethylbutyl)phenoxy]-N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide
CID 1717953
N-({N'-[(3E)-5-Nitro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazinecarbonyl}methyl)furan-2-carboxamide
CID 3311094
2-methoxy-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
CID 3758559
N'-[(3E)-5-Nitro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2-phenoxypropanehydrazide
CID 4633647
(Z)-2-(((E)-(1-(4-methoxyphenyl)ethylidene)amino)oxy)-N'-(2-oxoindolin-3-ylidene)acetohydrazide
CID 135497958
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
CID 135731309
(Z)-2-(4-methoxyphenyl)-N-(2-oxo-2-(2-(2-oxoindolin-3-ylidene)hydrazinyl)ethyl)acetamide
CID 1417347
(E)-3-(4-methoxyphenyl)-N-(2-oxo-2-((Z)-2-(2-oxo-1-propylindolin-3-ylidene)hydrazinyl)ethyl)acrylamide
CID 1555417
(Z)-2-(4-methoxyphenyl)-N-(2-oxo-2-(2-(2-oxo-1-propylindolin-3-ylidene)hydrazinyl)ethyl)acetamide
CID 1904280

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 135735435) is (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is SOOWOTNTGUWAMZ-VWIPVYSNSA-N. The full InChI is InChI=1S/C20H17N5O6/c1-31-14-6-2-12(3-7-14)4-9-17(26)21-11-18(27)23-24-19-15-10-13(25(29)30)5-8-16(15)22-20(19)28/h2-10,22,28H,11H2,1H3,(H,21,26)/b9-4+,24-23+.
What are the key properties of (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 423.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135735435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).