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

C48H43N13O8 — CID 162159818

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Nc2c[nH]c3cnccc23)cc1.CCOC(=O)c1ccc(OC#N)cc1.Nc1c[nH]c2cnccc12.O=[N+]([O-])c1c[nH]c2cnccc12.c1cc2cc[nH]c2cn1
InChIInChI=1S/C17H16N4O3.C10H9NO3.C7H5N3O2.C7H7N3.C7H6N2/c1-2-24-16(22)11-3-5-12(6-4-11)20-17(23)21-15-10-19-14-9-18-8-7-13(14)15;1-2-13-10(12)8-3-5-9(6-4-8)14-7-11;11-10(12)7-4-9-6-3-8-2-1-5(6)7;8-6-3-10-7-4-9-2-1-5(6)7;1-3-8-5-7-6(1)2-4-9-7/h3-10,19H,2H2,1H3,(H2,20,21,23);3-6H,2H2,1H3;1-4,9H;1-4,10H,8H2;1-5,9H
InChIKeyZMIBAEGUPQYLCZ-UHFFFAOYSA-N
MW929.95 g/mol
LogP9.29
Rot. Bonds8

About 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

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 (PubChem CID 162159818) has the molecular formula C48H43N13O8 and a molecular weight of 929.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID162159818
Molecular FormulaC48H43N13O8
Molecular Weight929.95 g/mol
Exact Mass929.34
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Nc2c[nH]c3cnccc23)cc1.CCOC(=O)c1ccc(OC#N)cc1.Nc1c[nH]c2cnccc12.O=[N+]([O-])c1c[nH]c2cnccc12.c1cc2cc[nH]c2cn1
InChIInChI=1S/C17H16N4O3.C10H9NO3.C7H5N3O2.C7H7N3.C7H6N2/c1-2-24-16(22)11-3-5-12(6-4-11)20-17(23)21-15-10-19-14-9-18-8-7-13(14)15;1-2-13-10(12)8-3-5-9(6-4-8)14-7-11;11-10(12)7-4-9-6-3-8-2-1-5(6)7;8-6-3-10-7-4-9-2-1-5(6)7;1-3-8-5-7-6(1)2-4-9-7/h3-10,19H,2H2,1H3,(H2,20,21,23);3-6H,2H2,1H3;1-4,9H;1-4,10H,8H2;1-5,9H
InChIKeyZMIBAEGUPQYLCZ-UHFFFAOYSA-N
XLogP9.29
TPSA310.63 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500929.95
LogP ≤ 59.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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 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 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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)Nc2c[nH]c3cnccc23)cc1.CCOC(=O)c1ccc(OC#N)cc1.Nc1c[nH]c2cnccc12.O=[N+]([O-])c1c[nH]c2cnccc12.c1cc2cc[nH]c2cn1.
What is the InChIKey of 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?
The InChIKey is ZMIBAEGUPQYLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3.C10H9NO3.C7H5N3O2.C7H7N3.C7H6N2/c1-2-24-16(22)11-3-5-12(6-4-11)20-17(23)21-15-10-19-14-9-18-8-7-13(14)15;1-2-13-10(12)8-3-5-9(6-4-8)14-7-11;11-10(12)7-4-9-6-3-8-2-1-5(6)7;8-6-3-10-7-4-9-2-1-5(6)7;1-3-8-5-7-6(1)2-4-9-7/h3-10,19H,2H2,1H3,(H2,20,21,23);3-6H,2H2,1H3;1-4,9H;1-4,10H,8H2;1-5,9H.
What are the key properties of 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?
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 has a molecular weight of 929.95 g/mol, XLogP of 9.29, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162159818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).