bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione

C97H88N24O10 — CID 158813465

About bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione

bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione (PubChem CID 158813465) has the molecular formula C97H88N24O10 and a molecular weight of 1749.93 g/mol. Its IUPAC name is bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione
• PubChem CID: 158813465
• Molecular Formula: C97H88N24O10
• Molecular Weight: 1749.93 g/mol
• Exact Mass: 1748.71
• IUPAC Name: bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione
• SMILES: CCOC(=O)/C(C#N)=C\c1c[nH]c2ncccc12.CCOC(=O)/C(C#N)=C\c1c[nH]c2ncccc12.O=C(c1ccccc1)N1CCC(c2c[nH]c3ncccc23)C1.O=C1CC(c2c[nH]c3ncccc23)C(=O)N1.O=Cc1c[nH]c2ncccc12.[C-]#[N+]C(CC#N)c1c[nH]c2ncccc12.[C-]#[N+]CC(=O)OCC.c1cnc2[nH]cc(C3CCNC3)c2c1.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C18H17N3O.2C13H11N3O2.C11H8N4.C11H9N3O2.C11H13N3.C8H6N2O.C7H6N2.C5H7NO2/c22-18(13-5-2-1-3-6-13)21-10-8-14(12-21)16-11-20-17-15(16)7-4-9-19-17;2*1-2-18-13(17)9(7-14)6-10-8-16-12-11(10)4-3-5-15-12;1-13-10(4-5-12)9-7-15-11-8(9)3-2-6-14-11;15-9-4-7(11(16)14-9)8-5-13-10-6(8)2-1-3-12-10;1-2-9-10(8-3-5-12-6-8)7-14-11(9)13-4-1;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;1-3-8-5(7)4-6-2/h1-7,9,11,14H,8,10,12H2,(H,19,20);2*3-6,8H,2H2,1H3,(H,15,16);2-3,6-7,10H,4H2,(H,14,15);1-3,5,7H,4H2,(H,12,13)(H,14,15,16);1-2,4,7-8,12H,3,5-6H2,(H,13,14);1-5H,(H,9,10);1-5H,(H,8,9);3-4H2,1H3/b;2*9-6-
• InChIKey: IUYYAGYMYYCOQJ-OUDFFGAASA-N
• XLogP: 15.44
• TPSA: 484.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1749.93
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione?

The IUPAC name of bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione (CID 158813465) is bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione.

What is the SMILES notation for bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione?

The canonical SMILES for bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione is CCOC(=O)/C(C#N)=C\c1c[nH]c2ncccc12.CCOC(=O)/C(C#N)=C\c1c[nH]c2ncccc12.O=C(c1ccccc1)N1CCC(c2c[nH]c3ncccc23)C1.O=C1CC(c2c[nH]c3ncccc23)C(=O)N1.O=Cc1c[nH]c2ncccc12.[C-]#[N+]C(CC#N)c1c[nH]c2ncccc12.[C-]#[N+]CC(=O)OCC.c1cnc2[nH]cc(C3CCNC3)c2c1.c1cnc2[nH]ccc2c1.

What is the InChIKey of bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione?

The InChIKey is IUYYAGYMYYCOQJ-OUDFFGAASA-N. The full InChI is InChI=1S/C18H17N3O.2C13H11N3O2.C11H8N4.C11H9N3O2.C11H13N3.C8H6N2O.C7H6N2.C5H7NO2/c22-18(13-5-2-1-3-6-13)21-10-8-14(12-21)16-11-20-17-15(16)7-4-9-19-17;2*1-2-18-13(17)9(7-14)6-10-8-16-12-11(10)4-3-5-15-12;1-13-10(4-5-12)9-7-15-11-8(9)3-2-6-14-11;15-9-4-7(11(16)14-9)8-5-13-10-6(8)2-1-3-12-10;1-2-9-10(8-3-5-12-6-8)7-14-11(9)13-4-1;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;1-3-8-5(7)4-6-2/h1-7,9,11,14H,8,10,12H2,(H,19,20);2*3-6,8H,2H2,1H3,(H,15,16);2-3,6-7,10H,4H2,(H,14,15);1-3,5,7H,4H2,(H,12,13)(H,14,15,16);1-2,4,7-8,12H,3,5-6H2,(H,13,14);1-5H,(H,9,10);1-5H,(H,8,9);3-4H2,1H3/b;2*9-6-;;;;;;.

What are the key properties of bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione?

bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione has a molecular weight of 1749.93 g/mol, XLogP of 15.44, 15 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethyl (Z)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate);ethyl 2-isocyanoacetate;3-isocyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;phenyl-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone;3-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 158813465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).