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

C33H34F2N2O7S — CID 86615740

IUPAC3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(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
InChIInChI=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)/t19-/m1/s1
InChIKeyXOMXDFBFNSWZIM-LJQANCHMSA-N
MW640.71 g/mol
LogP6.40
Rot. Bonds7

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-methylbenzenesulfonic acid

3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid (PubChem CID 86615740) 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-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
PubChem CID86615740
Molecular FormulaC33H34F2N2O7S
Molecular Weight640.71 g/mol
Exact Mass640.21
IUPAC Name3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(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
InChIInChI=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)/t19-/m1/s1
InChIKeyXOMXDFBFNSWZIM-LJQANCHMSA-N
XLogP6.40
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-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-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid (CID 86615740) 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-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-[(2R)-2-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-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid 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-methylbenzenesulfonic acid?
The InChIKey is XOMXDFBFNSWZIM-LJQANCHMSA-N. 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)/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-methylbenzenesulfonic acid?
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid has a molecular weight of 640.71 g/mol, XLogP of 6.40, 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-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 86615740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).