4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C111H115F7N12O13 — CID 158551838

About 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 158551838) has the molecular formula C111H115F7N12O13 and a molecular weight of 1958.20 g/mol. Its IUPAC name is 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• PubChem CID: 158551838
• Molecular Formula: C111H115F7N12O13
• Molecular Weight: 1958.20 g/mol
• Exact Mass: 1956.86
• IUPAC Name: 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• SMILES: Cc1cc(C2CC2)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.Cc1cc(F)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.Cc1noc(C)c1-c1ccc(C(F)(F)F)cc1CN1CCC2(CC1)CC(c1ccc(C(=O)O)cc1)=NO2.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(C(F)(F)F)ccc4-c4cccnc4)CC3)C2)cc1
• InChI: InChI=1S/C30H35N3O3.C27H26F3N3O4.C27H24F3N3O3.C27H30FN3O3/c1-19(2)33-18-25(26-15-24(21-4-5-21)14-20(3)28(26)33)17-32-12-10-30(11-13-32)16-27(31-36-30)22-6-8-23(9-7-22)29(34)35;1-16-24(17(2)36-31-16)22-8-7-21(27(28,29)30)13-20(22)15-33-11-9-26(10-12-33)14-23(32-37-26)18-3-5-19(6-4-18)25(34)35;28-27(29,30)22-7-8-23(20-2-1-11-31-16-20)21(14-22)17-33-12-9-26(10-13-33)15-24(32-36-26)18-3-5-19(6-4-18)25(34)35;1-17(2)31-16-21(23-13-22(28)12-18(3)25(23)31)15-30-10-8-27(9-11-30)14-24(29-34-27)19-4-6-20(7-5-19)26(32)33/h6-9,14-15,18-19,21H,4-5,10-13,16-17H2,1-3H3,(H,34,35);3-8,13H,9-12,14-15H2,1-2H3,(H,34,35);1-8,11,14,16H,9-10,12-13,15,17H2,(H,34,35);4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,32,33)
• InChIKey: HPUWFKXBDHMKEK-UHFFFAOYSA-N
• XLogP: 23.25
• TPSA: 297.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1958.20
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The IUPAC name of 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 158551838) is 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is Cc1cc(C2CC2)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.Cc1cc(F)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.Cc1noc(C)c1-c1ccc(C(F)(F)F)cc1CN1CCC2(CC1)CC(c1ccc(C(=O)O)cc1)=NO2.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(C(F)(F)F)ccc4-c4cccnc4)CC3)C2)cc1.

What is the InChIKey of 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The InChIKey is HPUWFKXBDHMKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3.C27H26F3N3O4.C27H24F3N3O3.C27H30FN3O3/c1-19(2)33-18-25(26-15-24(21-4-5-21)14-20(3)28(26)33)17-32-12-10-30(11-13-32)16-27(31-36-30)22-6-8-23(9-7-22)29(34)35;1-16-24(17(2)36-31-16)22-8-7-21(27(28,29)30)13-20(22)15-33-11-9-26(10-12-33)14-23(32-37-26)18-3-5-19(6-4-18)25(34)35;28-27(29,30)22-7-8-23(20-2-1-11-31-16-20)21(14-22)17-33-12-9-26(10-13-33)15-24(32-36-26)18-3-5-19(6-4-18)25(34)35;1-17(2)31-16-21(23-13-22(28)12-18(3)25(23)31)15-30-10-8-27(9-11-30)14-24(29-34-27)19-4-6-20(7-5-19)26(32)33/h6-9,14-15,18-19,21H,4-5,10-13,16-17H2,1-3H3,(H,34,35);3-8,13H,9-12,14-15H2,1-2H3,(H,34,35);1-8,11,14,16H,9-10,12-13,15,17H2,(H,34,35);4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,32,33).

What are the key properties of 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 1958.20 g/mol, XLogP of 23.25, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(5-fluoro-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 158551838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).