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

C33H34F2N2O7S — CID 87247068

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

3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-(1-hydroxypropyl)-4-methylbenzenesulfonic acid (PubChem CID 87247068) has the molecular formula C33H34F2N2O7S and a molecular weight of 640.71 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-(1-hydroxypropyl)-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-(1-hydroxypropyl)-4-methylbenzenesulfonic acid
• PubChem CID: 87247068
• Molecular Formula: C33H34F2N2O7S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.21
• IUPAC Name: 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-(1-hydroxypropyl)-4-methylbenzenesulfonic acid
• SMILES: CCC(O)c1c(S(=O)(=O)O)ccc(C)c1-n1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
• InChI: InChI=1S/C33H34F2N2O7S/c1-6-23(38)28-26(45(40,41)42)12-7-18(2)29(28)37-22-10-9-21(15-19(22)16-27(37)31(3,4)5)36-30(39)32(13-14-32)20-8-11-24-25(17-20)44-33(34,35)43-24/h7-12,15-17,23,38H,6,13-14H2,1-5H3,(H,36,39)(H,40,41,42)
• InChIKey: SDMBSCCSCYZDIH-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 127.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	6.92
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 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-(1-hydroxypropyl)-4-methylbenzenesulfonic acid?

The IUPAC name of 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-(1-hydroxypropyl)-4-methylbenzenesulfonic acid (CID 87247068) is 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-(1-hydroxypropyl)-4-methylbenzenesulfonic acid.

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-(1-hydroxypropyl)-4-methylbenzenesulfonic acid?

The canonical SMILES for 3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-(1-hydroxypropyl)-4-methylbenzenesulfonic acid is CCC(O)c1c(S(=O)(=O)O)ccc(C)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-(1-hydroxypropyl)-4-methylbenzenesulfonic acid?

The InChIKey is SDMBSCCSCYZDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O7S/c1-6-23(38)28-26(45(40,41)42)12-7-18(2)29(28)37-22-10-9-21(15-19(22)16-27(37)31(3,4)5)36-30(39)32(13-14-32)20-8-11-24-25(17-20)44-33(34,35)43-24/h7-12,15-17,23,38H,6,13-14H2,1-5H3,(H,36,39)(H,40,41,42).

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-(1-hydroxypropyl)-4-methylbenzenesulfonic acid?

3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-(1-hydroxypropyl)-4-methylbenzenesulfonic acid has a molecular weight of 640.71 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1-hydroxypropyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87247068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).