4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol

C83H68F6N6O8 — CID 158421841

About 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol

4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol (PubChem CID 158421841) has the molecular formula C83H68F6N6O8 and a molecular weight of 1391.48 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol.

Molecular Properties

• Compound Name: 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol
• PubChem CID: 158421841
• Molecular Formula: C83H68F6N6O8
• Molecular Weight: 1391.48 g/mol
• Exact Mass: 1390.50
• IUPAC Name: 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol
• SMILES: CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccccc1F)C=NC3.CC(C)c1c2c3cc4c(cc3n1-c1ccc(F)cc1OCCOc1cc(C(=O)O)ccc1-2)C=NC4.OC(c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1)C(F)(F)F
• InChI: InChI=1S/C29H24F4N2O2.C28H23FN2O4.C26H21FN2O2/c30-22-5-7-23(8-6-22)35-25-14-21-16-34-15-20(21)13-24(25)26(27(35)18-9-11-37-12-10-18)17-1-3-19(4-2-17)28(36)29(31,32)33;1-15(2)27-26-20-5-3-16(28(32)33)11-24(20)34-7-8-35-25-12-19(29)4-6-22(25)31(27)23-10-18-14-30-13-17(18)9-21(23)26;1-15(2)25-24(16-7-9-17(10-8-16)26(30)31)20-11-18-13-28-14-19(18)12-23(20)29(25)22-6-4-3-5-21(22)27/h1-8,13-14,16,18,28,36H,9-12,15H2;3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,32,33);3-12,14-15H,13H2,1-2H3,(H,30,31)
• InChIKey: HAORZMSQQXEUNI-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 174.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.48
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol?

The IUPAC name of 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol (CID 158421841) is 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol.

What is the SMILES notation for 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol?

The canonical SMILES for 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol is CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccccc1F)C=NC3.CC(C)c1c2c3cc4c(cc3n1-c1ccc(F)cc1OCCOc1cc(C(=O)O)ccc1-2)C=NC4.OC(c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1)C(F)(F)F.

What is the InChIKey of 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol?

The InChIKey is HAORZMSQQXEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N2O2.C28H23FN2O4.C26H21FN2O2/c30-22-5-7-23(8-6-22)35-25-14-21-16-34-15-20(21)13-24(25)26(27(35)18-9-11-37-12-10-18)17-1-3-19(4-2-17)28(36)29(31,32)33;1-15(2)27-26-20-5-3-16(28(32)33)11-24(20)34-7-8-35-25-12-19(29)4-6-22(25)31(27)23-10-18-14-30-13-17(18)9-21(23)26;1-15(2)25-24(16-7-9-17(10-8-16)26(30)31)20-11-18-13-28-14-19(18)12-23(20)29(25)22-6-4-3-5-21(22)27/h1-8,13-14,16,18,28,36H,9-12,15H2;3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,32,33);3-12,14-15H,13H2,1-2H3,(H,30,31).

What are the key properties of 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol?

4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol has a molecular weight of 1391.48 g/mol, XLogP of 19.01, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,23-diazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol is sourced from PubChem (CID 158421841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).