3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate

C33H33F2N2O7S- — CID 86615739

About 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate

3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate (PubChem CID 86615739) has the molecular formula C33H33F2N2O7S- and a molecular weight of 639.70 g/mol. Its IUPAC name is 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate
• PubChem CID: 86615739
• Molecular Formula: C33H33F2N2O7S-
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.20
• IUPAC Name: 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)[O-])c(C[C@@H](C)O)c1-n1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
• InChI: InChI=1S/C33H34F2N2O7S/c1-18-6-11-27(45(40,41)42)23(14-19(2)38)29(18)37-24-9-8-22(15-20(24)16-28(37)31(3,4)5)36-30(39)32(12-13-32)21-7-10-25-26(17-21)44-33(34,35)43-25/h6-11,15-17,19,38H,12-14H2,1-5H3,(H,36,39)(H,40,41,42)/p-1/t19-/m1/s1
• InChIKey: XOMXDFBFNSWZIM-LJQANCHMSA-M
• XLogP: 6.06
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate?

The IUPAC name of 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate (CID 86615739) is 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate.

What is the SMILES notation for 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate?

The canonical SMILES for 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(C[C@@H](C)O)c1-n1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.

What is the InChIKey of 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate?

The InChIKey is XOMXDFBFNSWZIM-LJQANCHMSA-M. The full InChI is InChI=1S/C33H34F2N2O7S/c1-18-6-11-27(45(40,41)42)23(14-19(2)38)29(18)37-24-9-8-22(15-20(24)16-28(37)31(3,4)5)36-30(39)32(12-13-32)21-7-10-25-26(17-21)44-33(34,35)43-25/h6-11,15-17,19,38H,12-14H2,1-5H3,(H,36,39)(H,40,41,42)/p-1/t19-/m1/s1.

What are the key properties of 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate?

3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate has a molecular weight of 639.70 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 86615739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).