2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C52H61F2N3O12S — CID 123751235

About 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 123751235) has the molecular formula C52H61F2N3O12S and a molecular weight of 990.13 g/mol. Its IUPAC name is 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 123751235
• Molecular Formula: C52H61F2N3O12S
• Molecular Weight: 990.13 g/mol
• Exact Mass: 989.39
• IUPAC Name: 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
• SMILES: CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.CC(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.Cc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)O2)cc1
• InChI: InChI=1S/C27H29F2NO5.C13H18O5S.C12H14N2O2/c1-25(2,3)23-12-17-10-16(4-6-20(17)30(23)14-19(32)15-31)11-24(33)26(8-9-26)18-5-7-21-22(13-18)35-27(28,29)34-21;1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11;1-12(2,3)11-7-8-6-9(14(15)16)4-5-10(8)13-11/h4-7,10,12-13,19,31-32H,8-9,11,14-15H2,1-3H3;4-7,11H,8-9H2,1-3H3;4-7,13H,1-3H3/t19-;11-;/m10./s1
• InChIKey: JRSVKMPZQKLZMM-YSVQHHPRSA-N
• XLogP: 9.68
• TPSA: 201.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.13
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 123751235) is 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.CC(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.Cc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)O2)cc1.

What is the InChIKey of 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is JRSVKMPZQKLZMM-YSVQHHPRSA-N. The full InChI is InChI=1S/C27H29F2NO5.C13H18O5S.C12H14N2O2/c1-25(2,3)23-12-17-10-16(4-6-20(17)30(23)14-19(32)15-31)11-24(33)26(8-9-26)18-5-7-21-22(13-18)35-27(28,29)34-21;1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11;1-12(2,3)11-7-8-6-9(14(15)16)4-5-10(8)13-11/h4-7,10,12-13,19,31-32H,8-9,11,14-15H2,1-3H3;4-7,11H,8-9H2,1-3H3;4-7,13H,1-3H3/t19-;11-;/m10./s1.

What are the key properties of 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?

2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 990.13 g/mol, XLogP of 9.68, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-tert-butyl-5-nitro-1H-indole;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 123751235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).