1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate

C93H75BrCl6N6O15 — CID 158707121

About 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate

1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate (PubChem CID 158707121) has the molecular formula C93H75BrCl6N6O15 and a molecular weight of 1809.27 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate.

Molecular Properties

• Compound Name: 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate
• PubChem CID: 158707121
• Molecular Formula: C93H75BrCl6N6O15
• Molecular Weight: 1809.27 g/mol
• Exact Mass: 1804.26
• IUPAC Name: 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate
• SMILES: C.COC(=O)c1cccc(N2C(=O)C3(CC3)c3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)c1.Cc1cccc(Br)c1.O=C(O)c1cccc(N2C(=O)C3(CC3)c3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)c1.O=C1Nc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2C12CC2.O=C=O
• InChI: InChI=1S/C31H24Cl2N2O5.C30H22Cl2N2O5.C23H18Cl2N2O3.C7H7Br.CO2.CH4/c1-38-29(36)18-4-2-5-19(14-18)35-25-11-10-20(15-22(25)31(12-13-31)30(35)37)39-16-21-27(34-40-28(21)17-8-9-17)26-23(32)6-3-7-24(26)33;31-22-5-2-6-23(32)25(22)26-20(27(39-33-26)16-7-8-16)15-38-19-9-10-24-21(14-19)30(11-12-30)29(37)34(24)18-4-1-3-17(13-18)28(35)36;24-16-2-1-3-17(25)19(16)20-14(21(30-27-20)12-4-5-12)11-29-13-6-7-18-15(10-13)23(8-9-23)22(28)26-18;1-6-3-2-4-7(8)5-6;2-1-3;/h2-7,10-11,14-15,17H,8-9,12-13,16H2,1H3;1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,35,36);1-3,6-7,10,12H,4-5,8-9,11H2,(H,26,28);2-5H,1H3;;1H4
• InChIKey: IIGBSOZCAUCBBP-UHFFFAOYSA-N
• XLogP: 24.01
• TPSA: 273.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.27
LogP ≤ 5	24.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate?

The IUPAC name of 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate (CID 158707121) is 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate.

What is the SMILES notation for 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate?

The canonical SMILES for 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate is C.COC(=O)c1cccc(N2C(=O)C3(CC3)c3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)c1.Cc1cccc(Br)c1.O=C(O)c1cccc(N2C(=O)C3(CC3)c3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)c1.O=C1Nc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2C12CC2.O=C=O.

What is the InChIKey of 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate?

The InChIKey is IIGBSOZCAUCBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N2O5.C30H22Cl2N2O5.C23H18Cl2N2O3.C7H7Br.CO2.CH4/c1-38-29(36)18-4-2-5-19(14-18)35-25-11-10-20(15-22(25)31(12-13-31)30(35)37)39-16-21-27(34-40-28(21)17-8-9-17)26-23(32)6-3-7-24(26)33;31-22-5-2-6-23(32)25(22)26-20(27(39-33-26)16-7-8-16)15-38-19-9-10-24-21(14-19)30(11-12-30)29(37)34(24)18-4-1-3-17(13-18)28(35)36;24-16-2-1-3-17(25)19(16)20-14(21(30-27-20)12-4-5-12)11-29-13-6-7-18-15(10-13)23(8-9-23)22(28)26-18;1-6-3-2-4-7(8)5-6;2-1-3;/h2-7,10-11,14-15,17H,8-9,12-13,16H2,1H3;1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,35,36);1-3,6-7,10,12H,4-5,8-9,11H2,(H,26,28);2-5H,1H3;;1H4.

What are the key properties of 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate?

1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate has a molecular weight of 1809.27 g/mol, XLogP of 24.01, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-methylbenzene;carbon dioxide;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoic acid;5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one;methane;methyl 3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]benzoate is sourced from PubChem (CID 158707121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).