tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate

C24H26F3N3O5S — CID 135285780

IUPACtert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(S(=O)(=O)NCCC(N)=O)c(CC(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C24H26F3N3O5S/c1-24(2,3)35-23(32)30-13-18(17-6-5-16(25)12-19(17)30)14-4-7-20(15(10-14)11-21(26)27)36(33,34)29-9-8-22(28)31/h4-7,10,12-13,21,29H,8-9,11H2,1-3H3,(H2,28,31)
InChIKeyQPIXRDUMWYCZBI-UHFFFAOYSA-N
MW525.55 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate

tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate (PubChem CID 135285780) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate
PubChem CID135285780
Molecular FormulaC24H26F3N3O5S
Molecular Weight525.55 g/mol
Exact Mass525.15
IUPAC Nametert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(S(=O)(=O)NCCC(N)=O)c(CC(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C24H26F3N3O5S/c1-24(2,3)35-23(32)30-13-18(17-6-5-16(25)12-19(17)30)14-4-7-20(15(10-14)11-21(26)27)36(33,34)29-9-8-22(28)31/h4-7,10,12-13,21,29H,8-9,11H2,1-3H3,(H2,28,31)
InChIKeyQPIXRDUMWYCZBI-UHFFFAOYSA-N
XLogP4.19
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
CID 135285789
3-[[2-ethyl-4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]propanamide
CID 126574732
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293107
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 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-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
CID 122529569
tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529572
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 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 3577998

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate (CID 135285780) is tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(S(=O)(=O)NCCC(N)=O)c(CC(F)F)c2)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate?
The InChIKey is QPIXRDUMWYCZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-24(2,3)35-23(32)30-13-18(17-6-5-16(25)12-19(17)30)14-4-7-20(15(10-14)11-21(26)27)36(33,34)29-9-8-22(28)31/h4-7,10,12-13,21,29H,8-9,11H2,1-3H3,(H2,28,31).
What are the key properties of tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate?
tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate has a molecular weight of 525.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 135285780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).