tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate

C26H34FN3O4S — CID 135285789

IUPACtert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
SMILESCNCCc1cc(-c2cn(C(=O)OC(C)(C)C)c3cc(F)ccc23)ccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C26H34FN3O4S/c1-25(2,3)29-35(32,33)23-11-8-17(14-18(23)12-13-28-7)21-16-30(24(31)34-26(4,5)6)22-15-19(27)9-10-20(21)22/h8-11,14-16,28-29H,12-13H2,1-7H3
InChIKeyZDMQSENZNDYTQY-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate

tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate (PubChem CID 135285789) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
PubChem CID135285789
Molecular FormulaC26H34FN3O4S
Molecular Weight503.64 g/mol
Exact Mass503.23
IUPAC Nametert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
SMILESCNCCc1cc(-c2cn(C(=O)OC(C)(C)C)c3cc(F)ccc23)ccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C26H34FN3O4S/c1-25(2,3)29-35(32,33)23-11-8-17(14-18(23)12-13-28-7)21-16-30(24(31)34-26(4,5)6)22-15-19(27)9-10-20(21)22/h8-11,14-16,28-29H,12-13H2,1-7H3
InChIKeyZDMQSENZNDYTQY-UHFFFAOYSA-N
XLogP5.07
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate
CID 135285780
tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 118382698
tert-butyl 6-fluoro-3-(1,1,3-trioxo-1,2-benzothiazol-5-yl)indole-1-carboxylate
CID 118382378
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
CID 122529569
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 122529608
tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate
CID 123498192
tert-butyl 3-[2-tert-butyl-1,1-dihydroxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529325
tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate
CID 118382496
tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
CID 46785701
tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate (CID 135285789) is tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate is CNCCc1cc(-c2cn(C(=O)OC(C)(C)C)c3cc(F)ccc23)ccc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate?
The InChIKey is ZDMQSENZNDYTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-25(2,3)29-35(32,33)23-11-8-17(14-18(23)12-13-28-7)21-16-30(24(31)34-26(4,5)6)22-15-19(27)9-10-20(21)22/h8-11,14-16,28-29H,12-13H2,1-7H3.
What are the key properties of tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate?
tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 135285789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).