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

C33H34F2N2O7S — CID 59129274

IUPAC[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1
InChIInChI=1S/C33H34F2N2O7S/c1-20-5-9-25(10-6-20)45(40,41)42-19-24(38)18-37-26-11-8-23(15-21(26)16-29(37)31(2,3)4)36-30(39)32(13-14-32)22-7-12-27-28(17-22)44-33(34,35)43-27/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39)/t24-/m1/s1
InChIKeyZFZIFWGLGMEAKE-XMMPIXPASA-N
MW640.71 g/mol
LogP6.01
Rot. Bonds9

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

[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 59129274) has the molecular formula C33H34F2N2O7S and a molecular weight of 640.71 g/mol. Its IUPAC name is [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID59129274
Molecular FormulaC33H34F2N2O7S
Molecular Weight640.71 g/mol
Exact Mass640.21
IUPAC Name[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1
InChIInChI=1S/C33H34F2N2O7S/c1-20-5-9-25(10-6-20)45(40,41)42-19-24(38)18-37-26-11-8-23(15-21(26)16-29(37)31(2,3)4)36-30(39)32(13-14-32)22-7-12-27-28(17-22)44-33(34,35)43-27/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39)/t24-/m1/s1
InChIKeyZFZIFWGLGMEAKE-XMMPIXPASA-N
XLogP6.01
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 59129274) is [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.
What is the InChIKey of [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is ZFZIFWGLGMEAKE-XMMPIXPASA-N. The full InChI is InChI=1S/C33H34F2N2O7S/c1-20-5-9-25(10-6-20)45(40,41)42-19-24(38)18-37-26-11-8-23(15-21(26)16-29(37)31(2,3)4)36-30(39)32(13-14-32)22-7-12-27-28(17-22)44-33(34,35)43-27/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39)/t24-/m1/s1.
What are the key properties of [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?
[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 640.71 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59129274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).