dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine

C53H54N14O14S — CID 161149405

IUPACdimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cn(C)c3cnccc23)cc1.CCOC(=O)c1ccc(OC#N)cc1.COS(=O)(=O)OC.Cn1cc(N)c2ccncc21.Cn1cc([N+](=O)[O-])c2ccncc21.O=[N+]([O-])c1c[nH]c2cnccc12
InChIInChI=1S/C18H18N4O3.C10H9NO3.C8H7N3O2.C8H9N3.C7H5N3O2.C2H6O4S/c1-3-25-17(23)12-4-6-13(7-5-12)20-18(24)21-15-11-22(2)16-10-19-9-8-14(15)16;1-2-13-10(12)8-3-5-9(6-4-8)14-7-11;1-10-5-8(11(12)13)6-2-3-9-4-7(6)10;1-11-5-7(9)6-2-3-10-4-8(6)11;11-10(12)7-4-9-6-3-8-2-1-5(6)7;1-5-7(3,4)6-2/h4-11H,3H2,1-2H3,(H2,20,21,24);3-6H,2H2,1H3;2-5H,1H3;2-5H,9H2,1H3;1-4,9H;1-2H3
InChIKeyUOLYKTFMPIIKPM-UHFFFAOYSA-N
MW1143.17 g/mol
LogP8.75
Rot. Bonds11

About dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine

dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine (PubChem CID 161149405) has the molecular formula C53H54N14O14S and a molecular weight of 1143.17 g/mol. Its IUPAC name is dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Namedimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine
PubChem CID161149405
Molecular FormulaC53H54N14O14S
Molecular Weight1143.17 g/mol
Exact Mass1142.37
IUPAC Namedimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cn(C)c3cnccc23)cc1.CCOC(=O)c1ccc(OC#N)cc1.COS(=O)(=O)OC.Cn1cc(N)c2ccncc21.Cn1cc([N+](=O)[O-])c2ccncc21.O=[N+]([O-])c1c[nH]c2cnccc12
InChIInChI=1S/C18H18N4O3.C10H9NO3.C8H7N3O2.C8H9N3.C7H5N3O2.C2H6O4S/c1-3-25-17(23)12-4-6-13(7-5-12)20-18(24)21-15-11-22(2)16-10-19-9-8-14(15)16;1-2-13-10(12)8-3-5-9(6-4-8)14-7-11;1-10-5-8(11(12)13)6-2-3-9-4-7(6)10;1-11-5-7(9)6-2-3-10-4-8(6)11;11-10(12)7-4-9-6-3-8-2-1-5(6)7;1-5-7(3,4)6-2/h4-11H,3H2,1-2H3,(H2,20,21,24);3-6H,2H2,1H3;2-5H,1H3;2-5H,9H2,1H3;1-4,9H;1-2H3
InChIKeyUOLYKTFMPIIKPM-UHFFFAOYSA-N
XLogP8.75
TPSA373.79 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.17
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

2-fluoro-5-nitropyridine;4-methoxybenzoic acid;4-methoxy-N-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)benzamide;1-(5-nitro-2-pyridinyl)pyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine;6-pyrrolo[2,3-c]pyridin-1-ylpyridin-3-amine
CID 157389102
dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(6-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;6-methyl-3-nitropyrrolo[2,3-c]pyridine;6-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine
CID 157646011
ethyl 4-cyanatobenzoate;ethyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylcarbamoylamino)benzoate;3-nitro-1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridin-3-amine;1H-pyrrolo[2,3-c]pyridine
CID 162159818

Frequently Asked Questions

What is the IUPAC name of dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine?
The IUPAC name of dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine (CID 161149405) is dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine is CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c3cnccc23)cc1.CCOC(=O)c1ccc(OC#N)cc1.COS(=O)(=O)OC.Cn1cc(N)c2ccncc21.Cn1cc([N+](=O)[O-])c2ccncc21.O=[N+]([O-])c1c[nH]c2cnccc12.
What is the InChIKey of dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine?
The InChIKey is UOLYKTFMPIIKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3.C10H9NO3.C8H7N3O2.C8H9N3.C7H5N3O2.C2H6O4S/c1-3-25-17(23)12-4-6-13(7-5-12)20-18(24)21-15-11-22(2)16-10-19-9-8-14(15)16;1-2-13-10(12)8-3-5-9(6-4-8)14-7-11;1-10-5-8(11(12)13)6-2-3-9-4-7(6)10;1-11-5-7(9)6-2-3-10-4-8(6)11;11-10(12)7-4-9-6-3-8-2-1-5(6)7;1-5-7(3,4)6-2/h4-11H,3H2,1-2H3,(H2,20,21,24);3-6H,2H2,1H3;2-5H,1H3;2-5H,9H2,1H3;1-4,9H;1-2H3.
What are the key properties of dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine?
dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 1143.17 g/mol, XLogP of 8.75, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl sulfate;ethyl 4-cyanatobenzoate;ethyl 4-[(1-methylpyrrolo[2,3-c]pyridin-3-yl)carbamoylamino]benzoate;1-methyl-3-nitropyrrolo[2,3-c]pyridine;1-methylpyrrolo[2,3-c]pyridin-3-amine;3-nitro-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 161149405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).