[(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate

C32H30F2N2O7S — CID 88965092

About [(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate

[(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 88965092) has the molecular formula C32H30F2N2O7S and a molecular weight of 624.66 g/mol. Its IUPAC name is [(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
• PubChem CID: 88965092
• Molecular Formula: C32H30F2N2O7S
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.17
• IUPAC Name: [(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
• SMILES: C=C(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H30F2N2O7S/c1-19(2)27-15-21-14-23(35-30(38)31(12-13-31)22-6-11-28-29(16-22)43-32(33,34)42-28)7-10-26(21)36(27)17-24(37)18-41-44(39,40)25-8-4-20(3)5-9-25/h4-11,14-16,24,37H,1,12-13,17-18H2,2-3H3,(H,35,38)/t24-/m1/s1
• InChIKey: AHARDJSCIVRLEG-XMMPIXPASA-N
• XLogP: 5.74
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 88965092) is [(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is C=C(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is AHARDJSCIVRLEG-XMMPIXPASA-N. The full InChI is InChI=1S/C32H30F2N2O7S/c1-19(2)27-15-21-14-23(35-30(38)31(12-13-31)22-6-11-28-29(16-22)43-32(33,34)42-28)7-10-26(21)36(27)17-24(37)18-41-44(39,40)25-8-4-20(3)5-9-25/h4-11,14-16,24,37H,1,12-13,17-18H2,2-3H3,(H,35,38)/t24-/m1/s1.

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

[(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 624.66 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-prop-1-en-2-ylindol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88965092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).