2-[(2R)-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 151063265

IUPAC2-[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)c1
InChIInChI=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)/t24-/m1/s1
InChIKeyMGPQAEKJXKFUQS-XMMPIXPASA-N
MW640.71 g/mol
LogP6.09
Rot. Bonds8

About 2-[(2R)-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-[(2R)-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 151063265) has the molecular formula C33H34F2N2O7S and a molecular weight of 640.71 g/mol. Its IUPAC name is 2-[(2R)-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 Name2-[(2R)-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 CID151063265
Molecular FormulaC33H34F2N2O7S
Molecular Weight640.71 g/mol
Exact Mass640.21
IUPAC Name2-[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)c1
InChIInChI=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)/t24-/m1/s1
InChIKeyMGPQAEKJXKFUQS-XMMPIXPASA-N
XLogP6.09
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 56.09
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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Related Compounds

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199646
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-Methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxaMide
CID 46199801
(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199644
N-(2-tert-butyl-4-cyano-1-(2-hydroxyethyl)-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199645
(R)-1-(benzo[d][1,3]dioxol-5-yl)-N-(2-tert-butyl-1-(2,3-dihydroxypropyl)-6-fluoro-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199804
2-[2-Tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium
CID 46199870
N-[2-tert-butyl-1-[2-(dimethylamino)ethyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 89681959
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199494
(R)-N-(1-(3-(benzyloxy)-2-hydroxypropyl)-2-(1-(benzyloxy)-2-methylpropan-2-yl)-6-fluoro-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 66662745
(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 67044209
N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762491
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
CID 24762646

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-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-[(2R)-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 151063265) is 2-[(2R)-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-[(2R)-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-[(2R)-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(C[C@@H](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-[(2R)-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-XMMPIXPASA-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)/t24-/m1/s1.
What are the key properties of 2-[(2R)-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-[(2R)-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-[(2R)-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 151063265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).