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

C33H34F2N2O7S — CID 151063263

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

2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid (PubChem CID 151063263) has the molecular formula C33H34F2N2O7S and a molecular weight of 640.71 g/mol. Its IUPAC name is 2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid
• PubChem CID: 151063263
• Molecular Formula: C33H34F2N2O7S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.21
• IUPAC Name: 2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)c(CC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)c1
• InChI: InChI=1S/C33H34F2N2O7S/c1-19-5-10-28(45(40,41)42)21(13-19)15-24(38)18-37-25-8-7-23(14-20(25)16-29(37)31(2,3)4)36-30(39)32(11-12-32)22-6-9-26-27(17-22)44-33(34,35)43-26/h5-10,13-14,16-17,24,38H,11-12,15,18H2,1-4H3,(H,36,39)(H,40,41,42)
• InChIKey: MGPQAEKJXKFUQS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 127.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid (CID 151063263) is 2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid.

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

The canonical SMILES for 2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)c1.

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

The InChIKey is MGPQAEKJXKFUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O7S/c1-19-5-10-28(45(40,41)42)21(13-19)15-24(38)18-37-25-8-7-23(14-20(25)16-29(37)31(2,3)4)36-30(39)32(11-12-32)22-6-9-26-27(17-22)44-33(34,35)43-26/h5-10,13-14,16-17,24,38H,11-12,15,18H2,1-4H3,(H,36,39)(H,40,41,42).

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

2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid has a molecular weight of 640.71 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 151063263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).