ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

C96H87F4N7O15 — CID 158493258

About ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 158493258) has the molecular formula C96H87F4N7O15 and a molecular weight of 1654.78 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 158493258
• Molecular Formula: C96H87F4N7O15
• Molecular Weight: 1654.78 g/mol
• Exact Mass: 1653.62
• IUPAC Name: ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: CCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(OC)c(O)cc1-2.CCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(OC)c(OC)cc1-2.COc1cc2c(cc1O)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.COc1cc2c(cc1O)-c1cc(C(N)=O)c(-c3cccc(F)c3)n1CC2
• InChI: InChI=1S/C31H28FN3O4.C23H22FNO4.C22H20FNO4.C20H17FN2O3/c1-39-29-13-18-9-10-35-27(24(18)15-28(29)37)14-25(30(35)19-5-4-6-21(32)11-19)31(38)34-22(17-36)12-20-16-33-26-8-3-2-7-23(20)26;1-4-29-23(26)18-12-19-17-13-21(28-3)20(27-2)11-14(17)8-9-25(19)22(18)15-6-5-7-16(24)10-15;1-3-28-22(26)17-11-18-16-12-19(25)20(27-2)10-13(16)7-8-24(18)21(17)14-5-4-6-15(23)9-14;1-26-18-8-11-5-6-23-16(14(11)10-17(18)24)9-15(20(22)25)19(23)12-3-2-4-13(21)7-12/h2-8,11,13-16,22,33,36-37H,9-10,12,17H2,1H3,(H,34,38);5-7,10-13H,4,8-9H2,1-3H3;4-6,9-12,25H,3,7-8H2,1-2H3;2-4,7-10,24H,5-6H2,1H3,(H2,22,25)/t22-;;;/m1.../s1
• InChIKey: HIYRBVPEDIZIFT-YJZWPAEXSA-N
• XLogP: 17.50
• TPSA: 287.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.78
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The IUPAC name of ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 158493258) is ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

What is the SMILES notation for ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The canonical SMILES for ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is CCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(OC)c(O)cc1-2.CCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(OC)c(OC)cc1-2.COc1cc2c(cc1O)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.COc1cc2c(cc1O)-c1cc(C(N)=O)c(-c3cccc(F)c3)n1CC2.

What is the InChIKey of ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The InChIKey is HIYRBVPEDIZIFT-YJZWPAEXSA-N. The full InChI is InChI=1S/C31H28FN3O4.C23H22FNO4.C22H20FNO4.C20H17FN2O3/c1-39-29-13-18-9-10-35-27(24(18)15-28(29)37)14-25(30(35)19-5-4-6-21(32)11-19)31(38)34-22(17-36)12-20-16-33-26-8-3-2-7-23(20)26;1-4-29-23(26)18-12-19-17-13-21(28-3)20(27-2)11-14(17)8-9-25(19)22(18)15-6-5-7-16(24)10-15;1-3-28-22(26)17-11-18-16-12-19(25)20(27-2)10-13(16)7-8-24(18)21(17)14-5-4-6-15(23)9-14;1-26-18-8-11-5-6-23-16(14(11)10-17(18)24)9-15(20(22)25)19(23)12-3-2-4-13(21)7-12/h2-8,11,13-16,22,33,36-37H,9-10,12,17H2,1H3,(H,34,38);5-7,10-13H,4,8-9H2,1-3H3;4-6,9-12,25H,3,7-8H2,1-2H3;2-4,7-10,24H,5-6H2,1H3,(H2,22,25)/t22-;;;/m1.../s1.

What are the key properties of ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 1654.78 g/mol, XLogP of 17.50, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;3-(3-fluorophenyl)-9-hydroxy-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 158493258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).