tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate

C53H68F2N8O10S3 — CID 161387903

IUPACtert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(N)ccc2n1C/C(F)=C/CNC(=O)OC(C)(C)C.Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(NS(C)(=O)=O)ccc2n1C/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H35FN4O6S2.C26H33FN4O4S/c1-18-25(19-9-8-10-22(15-19)40(36,37)31(5)6)23-16-21(30-39(7,34)35)11-12-24(23)32(18)17-20(28)13-14-29-26(33)38-27(2,3)4;1-17-24(18-8-7-9-21(14-18)36(33,34)30(5)6)22-15-20(28)10-11-23(22)31(17)16-19(27)12-13-29-25(32)35-26(2,3)4/h8-13,15-16,30H,14,17H2,1-7H3,(H,29,33);7-12,14-15H,13,16,28H2,1-6H3,(H,29,32)/b20-13-;19-12-
InChIKeyVSPDGSDEKHFDII-ROTAVWEHSA-N
MW1111.37 g/mol
LogP9.44
Rot. Bonds16

About tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate (PubChem CID 161387903) has the molecular formula C53H68F2N8O10S3 and a molecular weight of 1111.37 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
PubChem CID161387903
Molecular FormulaC53H68F2N8O10S3
Molecular Weight1111.37 g/mol
Exact Mass1110.42
IUPAC Nametert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(N)ccc2n1C/C(F)=C/CNC(=O)OC(C)(C)C.Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(NS(C)(=O)=O)ccc2n1C/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H35FN4O6S2.C26H33FN4O4S/c1-18-25(19-9-8-10-22(15-19)40(36,37)31(5)6)23-16-21(30-39(7,34)35)11-12-24(23)32(18)17-20(28)13-14-29-26(33)38-27(2,3)4;1-17-24(18-8-7-9-21(14-18)36(33,34)30(5)6)22-15-20(28)10-11-23(22)31(17)16-19(27)12-13-29-25(32)35-26(2,3)4/h8-13,15-16,30H,14,17H2,1-7H3,(H,29,33);7-12,14-15H,13,16,28H2,1-6H3,(H,29,32)/b20-13-;19-12-
InChIKeyVSPDGSDEKHFDII-ROTAVWEHSA-N
XLogP9.44
TPSA233.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.37
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(Z)-4-[5-(difluoromethyl)-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130340951
tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 159076426
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130341102
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
tert-butyl N-[(Z)-4-[5-(dimethylcarbamoyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methylindole-5-carboxylic acid
CID 159287197
1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
CID 175120136
N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
CID 130302712
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid
CID 134257634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate (CID 161387903) is tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(N)ccc2n1C/C(F)=C/CNC(=O)OC(C)(C)C.Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(NS(C)(=O)=O)ccc2n1C/C(F)=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate?
The InChIKey is VSPDGSDEKHFDII-ROTAVWEHSA-N. The full InChI is InChI=1S/C27H35FN4O6S2.C26H33FN4O4S/c1-18-25(19-9-8-10-22(15-19)40(36,37)31(5)6)23-16-21(30-39(7,34)35)11-12-24(23)32(18)17-20(28)13-14-29-26(33)38-27(2,3)4;1-17-24(18-8-7-9-21(14-18)36(33,34)30(5)6)22-15-20(28)10-11-23(22)31(17)16-19(27)12-13-29-25(32)35-26(2,3)4/h8-13,15-16,30H,14,17H2,1-7H3,(H,29,33);7-12,14-15H,13,16,28H2,1-6H3,(H,29,32)/b20-13-;19-12-.
What are the key properties of tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate has a molecular weight of 1111.37 g/mol, XLogP of 9.44, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 161387903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).