N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane

C61H65F4N5O11S — CID 157421689

IUPACN-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane
SMILESC.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC#N.Cc1ccc(S(=O)(=O)OCC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1
InChIInChI=1S/C33H34F2N2O7S.C27H27F2N3O4.CH4/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;1-25(2,3)23-13-16-12-18(5-6-20(16)32(23)15-19(33)8-11-30)31-24(34)26(9-10-26)17-4-7-21-22(14-17)36-27(28,29)35-21;/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39);4-7,12-14,19,33H,8-10,15H2,1-3H3,(H,31,34);1H4
InChIKeyBPMFNEMDOKRFMV-UHFFFAOYSA-N
MW1152.27 g/mol
LogP11.85
Rot. Bonds15

About N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane

N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane (PubChem CID 157421689) has the molecular formula C61H65F4N5O11S and a molecular weight of 1152.27 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane
PubChem CID157421689
Molecular FormulaC61H65F4N5O11S
Molecular Weight1152.27 g/mol
Exact Mass1151.43
IUPAC NameN-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane
SMILESC.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC#N.Cc1ccc(S(=O)(=O)OCC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1
InChIInChI=1S/C33H34F2N2O7S.C27H27F2N3O4.CH4/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;1-25(2,3)23-13-16-12-18(5-6-20(16)32(23)15-19(33)8-11-30)31-24(34)26(9-10-26)17-4-7-21-22(14-17)36-27(28,29)35-21;/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39);4-7,12-14,19,33H,8-10,15H2,1-3H3,(H,31,34);1H4
InChIKeyBPMFNEMDOKRFMV-UHFFFAOYSA-N
XLogP11.85
TPSA212.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.27
LogP ≤ 511.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane with MolForge

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Related Compounds

(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
N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24763059
N-(2-tert-butyl-1 (3-cyano-2-hydroxypropyl)-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 24763633
N-[2-tert-butyl-1-(2-cyano-2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 46199241
[3-[2-Tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 59129166
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 59129206
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide
CID 59129219
[(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
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2S)-2,3-dihydroxypropyl]-2-ethylindol-5-yl]cyclopropane-1-carboxamide
CID 59129308
N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129314
N-(2-tert-butyl-1-(2,3-dihydroxypropyl)-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]-dioxol-5-yl)cyclopropane-carboxamide
CID 59129446
N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129466

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane?
The IUPAC name of N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane (CID 157421689) is N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane.
What is the SMILES notation for N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane?
The canonical SMILES for N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane is C.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC#N.Cc1ccc(S(=O)(=O)OCC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.
What is the InChIKey of N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane?
The InChIKey is BPMFNEMDOKRFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O7S.C27H27F2N3O4.CH4/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;1-25(2,3)23-13-16-12-18(5-6-20(16)32(23)15-19(33)8-11-30)31-24(34)26(9-10-26)17-4-7-21-22(14-17)36-27(28,29)35-21;/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39);4-7,12-14,19,33H,8-10,15H2,1-3H3,(H,31,34);1H4.
What are the key properties of N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane?
N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane has a molecular weight of 1152.27 g/mol, XLogP of 11.85, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;methane is sourced from PubChem (CID 157421689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).