methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate

C21H20N4O6 — CID 56523119

IUPACmethyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H20N4O6/c1-30-21(27)16-10-13(24-6-8-31-9-7-24)2-5-19(16)23-20(26)17-12-22-18-4-3-14(25(28)29)11-15(17)18/h2-5,10-12,22H,6-9H2,1H3,(H,23,26)
InChIKeyQHSWGNGUNFRQQW-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.95
Rot. Bonds5

About methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate

methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate (PubChem CID 56523119) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate
PubChem CID56523119
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Namemethyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H20N4O6/c1-30-21(27)16-10-13(24-6-8-31-9-7-24)2-5-19(16)23-20(26)17-12-22-18-4-3-14(25(28)29)11-15(17)18/h2-5,10-12,22H,6-9H2,1H3,(H,23,26)
InChIKeyQHSWGNGUNFRQQW-UHFFFAOYSA-N
XLogP2.95
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2,6-dichloropyridine-3-carbonyl)amino]-5-morpholin-4-ylbenzoate
CID 71881377
2-morpholin-4-yl-1-(5-nitro-1H-indol-3-yl)ethanone;hydrochloride
CID 138396721
methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
CID 119840953
methyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-5-morpholin-4-ylbenzoate
CID 55670935
methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride
CID 119840974
methyl 2-[[2-(methylamino)acetyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840940
ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55515442
methyl 2-[[5-(methylsulfamoyl)furan-2-carbonyl]amino]-5-morpholin-4-ylbenzoate
CID 56523449
methyl 2-(3-aminopropanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840970
methyl 2-(4-methylpentanoylamino)-5-morpholin-4-ylbenzoate
CID 134033506
methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
CID 120502747
methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate
CID 55572524

Frequently Asked Questions

What is the IUPAC name of methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate (CID 56523119) is methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate is COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate?
The InChIKey is QHSWGNGUNFRQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-30-21(27)16-10-13(24-6-8-31-9-7-24)2-5-19(16)23-20(26)17-12-22-18-4-3-14(25(28)29)11-15(17)18/h2-5,10-12,22H,6-9H2,1H3,(H,23,26).
What are the key properties of methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate?
methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate has a molecular weight of 424.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 56523119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).