ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide

C96H105IN16O10 — CID 158826965

About ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide

ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide (PubChem CID 158826965) has the molecular formula C96H105IN16O10 and a molecular weight of 1769.90 g/mol. Its IUPAC name is ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide
• PubChem CID: 158826965
• Molecular Formula: C96H105IN16O10
• Molecular Weight: 1769.90 g/mol
• Exact Mass: 1768.72
• IUPAC Name: ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide
• SMILES: CCOC(=O)/C=C/c1ccc(-n2nc(C(=O)N3CCC(N4CCCC4)CC3)c3ccccc32)cc1.CCOC(=O)/C=C/c1ccc(I)cc1.O=C(/C=C/c1ccc(-n2nc(C(=O)N3CCC(N4CCCC4)CC3)c3ccccc32)cc1)NCc1cccnc1.O=C(O)c1n[nH]c2ccccc12.O=C(c1n[nH]c2ccccc12)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C32H34N6O2.C28H32N4O3.C17H22N4O.C11H11IO2.C8H6N2O2/c39-30(34-23-25-6-5-17-33-22-25)14-11-24-9-12-27(13-10-24)38-29-8-2-1-7-28(29)31(35-38)32(40)37-20-15-26(16-21-37)36-18-3-4-19-36;1-2-35-26(33)14-11-21-9-12-23(13-10-21)32-25-8-4-3-7-24(25)27(29-32)28(34)31-19-15-22(16-20-31)30-17-5-6-18-30;22-17(16-14-5-1-2-6-15(14)18-19-16)21-11-7-13(8-12-21)20-9-3-4-10-20;1-2-14-11(13)8-5-9-3-6-10(12)7-4-9;11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-2,5-14,17,22,26H,3-4,15-16,18-21,23H2,(H,34,39);3-4,7-14,22H,2,5-6,15-20H2,1H3;1-2,5-6,13H,3-4,7-12H2,(H,18,19);3-8H,2H2,1H3;1-4H,(H,9,10)(H,11,12)/b2*14-11+;;8-5+
• InChIKey: IWOOWBLPHFKOTL-VFDMIRNRSA-N
• XLogP: 15.14
• TPSA: 295.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.90
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide?

The IUPAC name of ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide (CID 158826965) is ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide is CCOC(=O)/C=C/c1ccc(-n2nc(C(=O)N3CCC(N4CCCC4)CC3)c3ccccc32)cc1.CCOC(=O)/C=C/c1ccc(I)cc1.O=C(/C=C/c1ccc(-n2nc(C(=O)N3CCC(N4CCCC4)CC3)c3ccccc32)cc1)NCc1cccnc1.O=C(O)c1n[nH]c2ccccc12.O=C(c1n[nH]c2ccccc12)N1CCC(N2CCCC2)CC1.

What is the InChIKey of ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide?

The InChIKey is IWOOWBLPHFKOTL-VFDMIRNRSA-N. The full InChI is InChI=1S/C32H34N6O2.C28H32N4O3.C17H22N4O.C11H11IO2.C8H6N2O2/c39-30(34-23-25-6-5-17-33-22-25)14-11-24-9-12-27(13-10-24)38-29-8-2-1-7-28(29)31(35-38)32(40)37-20-15-26(16-21-37)36-18-3-4-19-36;1-2-35-26(33)14-11-21-9-12-23(13-10-21)32-25-8-4-3-7-24(25)27(29-32)28(34)31-19-15-22(16-20-31)30-17-5-6-18-30;22-17(16-14-5-1-2-6-15(14)18-19-16)21-11-7-13(8-12-21)20-9-3-4-10-20;1-2-14-11(13)8-5-9-3-6-10(12)7-4-9;11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-2,5-14,17,22,26H,3-4,15-16,18-21,23H2,(H,34,39);3-4,7-14,22H,2,5-6,15-20H2,1H3;1-2,5-6,13H,3-4,7-12H2,(H,18,19);3-8H,2H2,1H3;1-4H,(H,9,10)(H,11,12)/b2*14-11+;;8-5+;.

What are the key properties of ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide?

ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 1769.90 g/mol, XLogP of 15.14, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-(4-iodophenyl)prop-2-enoate;ethyl (E)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enoate;1H-indazole-3-carboxylic acid;1H-indazol-3-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(E)-N-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 158826965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).