(Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium

C22H23ClN4O6 — CID 11340481

IUPAC(Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium
SMILESCOc1ccc2c(c1)c(CC(=O)OCO/N=[N+](\[O-])N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O6/c1-14-18(12-21(28)32-13-33-24-27(30)25(2)3)19-11-17(31-4)9-10-20(19)26(14)22(29)15-5-7-16(23)8-6-15/h5-11H,12-13H2,1-4H3/b27-24-
InChIKeyLRFOMIMOOPCTBY-PNHLSOANSA-N
MW474.90 g/mol
LogP3.71
Rot. Bonds8

About (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium

(Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium (PubChem CID 11340481) has the molecular formula C22H23ClN4O6 and a molecular weight of 474.90 g/mol. Its IUPAC name is (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium.

Molecular Properties

Compound Name(Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium
PubChem CID11340481
Molecular FormulaC22H23ClN4O6
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name(Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium
SMILESCOc1ccc2c(c1)c(CC(=O)OCO/N=[N+](\[O-])N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O6/c1-14-18(12-21(28)32-13-33-24-27(30)25(2)3)19-11-17(31-4)9-10-20(19)26(14)22(29)15-5-7-16(23)8-6-15/h5-11H,12-13H2,1-4H3/b27-24-
InChIKeyLRFOMIMOOPCTBY-PNHLSOANSA-N
XLogP3.71
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 44713687
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2569721
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
1H-pyrazol-5-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 54163772

Frequently Asked Questions

What is the IUPAC name of (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium?
The IUPAC name of (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium (CID 11340481) is (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium.
What is the SMILES notation for (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium?
The canonical SMILES for (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium is COc1ccc2c(c1)c(CC(=O)OCO/N=[N+](\[O-])N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium?
The InChIKey is LRFOMIMOOPCTBY-PNHLSOANSA-N. The full InChI is InChI=1S/C22H23ClN4O6/c1-14-18(12-21(28)32-13-33-24-27(30)25(2)3)19-11-17(31-4)9-10-20(19)26(14)22(29)15-5-7-16(23)8-6-15/h5-11H,12-13H2,1-4H3/b27-24-.
What are the key properties of (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium?
(Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium has a molecular weight of 474.90 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium is sourced from PubChem (CID 11340481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).