ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone

C110H110F5IN18O7 — CID 160778313

About ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone

ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone (PubChem CID 160778313) has the molecular formula C110H110F5IN18O7 and a molecular weight of 2018.10 g/mol. Its IUPAC name is ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone
• PubChem CID: 160778313
• Molecular Formula: C110H110F5IN18O7
• Molecular Weight: 2018.10 g/mol
• Exact Mass: 2016.78
• IUPAC Name: ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone
• SMILES: CCOC(=O)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cn[nH]c3cc12.Cc1cc(-n2c(C(C)C)c(C(=O)N3CCN(C)CC3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C(C)C)c(C(=O)N3CCOCC3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C(C)C)c(C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C(C)C)c(I)c3cc4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C25H28FN5O.C24H25FN4O2.C22H22FN3O2.C20H18FN3O2.C19H17FIN3/c1-15(2)24-23(25(32)30-9-7-29(4)8-10-30)19-13-21-17(14-27-28-21)12-22(19)31(24)18-5-6-20(26)16(3)11-18;1-14(2)23-22(24(30)28-6-8-31-9-7-28)18-12-20-16(13-26-27-20)11-21(18)29(23)17-4-5-19(25)15(3)10-17;1-5-28-22(27)20-16-10-18-14(11-24-25-18)9-19(16)26(21(20)12(2)3)15-6-7-17(23)13(4)8-15;1-10(2)19-18(20(25)26)14-8-16-12(9-22-23-16)7-17(14)24(19)13-4-5-15(21)11(3)6-13;1-10(2)19-18(21)14-8-16-12(9-22-23-16)7-17(14)24(19)13-4-5-15(20)11(3)6-13/h5-6,11-15H,7-10H2,1-4H3,(H,27,28);4-5,10-14H,6-9H2,1-3H3,(H,26,27);6-12H,5H2,1-4H3,(H,24,25);4-10H,1-3H3,(H,22,23)(H,25,26);4-10H,1-3H3,(H,22,23)
• InChIKey: SAFYTULHCZGPFJ-UHFFFAOYSA-N
• XLogP: 24.73
• TPSA: 284.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.10
LogP ≤ 5	24.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone?

The IUPAC name of ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone (CID 160778313) is ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone?

The canonical SMILES for ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone is CCOC(=O)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cn[nH]c3cc12.Cc1cc(-n2c(C(C)C)c(C(=O)N3CCN(C)CC3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C(C)C)c(C(=O)N3CCOCC3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C(C)C)c(C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C(C)C)c(I)c3cc4[nH]ncc4cc32)ccc1F.

What is the InChIKey of ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone?

The InChIKey is SAFYTULHCZGPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O.C24H25FN4O2.C22H22FN3O2.C20H18FN3O2.C19H17FIN3/c1-15(2)24-23(25(32)30-9-7-29(4)8-10-30)19-13-21-17(14-27-28-21)12-22(19)31(24)18-5-6-20(26)16(3)11-18;1-14(2)23-22(24(30)28-6-8-31-9-7-28)18-12-20-16(13-26-27-20)11-21(18)29(23)17-4-5-19(25)15(3)10-17;1-5-28-22(27)20-16-10-18-14(11-24-25-18)9-19(16)26(21(20)12(2)3)15-6-7-17(23)13(4)8-15;1-10(2)19-18(20(25)26)14-8-16-12(9-22-23-16)7-17(14)24(19)13-4-5-15(21)11(3)6-13;1-10(2)19-18(21)14-8-16-12(9-22-23-16)7-17(14)24(19)13-4-5-15(20)11(3)6-13/h5-6,11-15H,7-10H2,1-4H3,(H,27,28);4-5,10-14H,6-9H2,1-3H3,(H,26,27);6-12H,5H2,1-4H3,(H,24,25);4-10H,1-3H3,(H,22,23)(H,25,26);4-10H,1-3H3,(H,22,23).

What are the key properties of ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone?

ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone has a molecular weight of 2018.10 g/mol, XLogP of 24.73, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate;5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole;5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylic acid;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-(4-methylpiperazin-1-yl)methanone;[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 160778313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).