tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate

C27H26FNO5S — CID 56840078

IUPACtert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](CCS(=O)(=O)c2ccccc2)(c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C27H26FNO5S/c1-26(2,3)34-25(31)29-23-15-14-20(28)18-22(23)27(24(29)30,19-10-6-4-7-11-19)16-17-35(32,33)21-12-8-5-9-13-21/h4-15,18H,16-17H2,1-3H3/t27-/m1/s1
InChIKeyMMXPELBYSCGZRR-HHHXNRCGSA-N
MW495.57 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 56840078) has the molecular formula C27H26FNO5S and a molecular weight of 495.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
PubChem CID56840078
Molecular FormulaC27H26FNO5S
Molecular Weight495.57 g/mol
Exact Mass495.15
IUPAC Nametert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](CCS(=O)(=O)c2ccccc2)(c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C27H26FNO5S/c1-26(2,3)34-25(31)29-23-15-14-20(28)18-22(23)27(24(29)30,19-10-6-4-7-11-19)16-17-35(32,33)21-12-8-5-9-13-21/h4-15,18H,16-17H2,1-3H3/t27-/m1/s1
InChIKeyMMXPELBYSCGZRR-HHHXNRCGSA-N
XLogP5.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate
CID 50901834
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102428670
ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055060
tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 134848064
tert-butyl (3R)-3-bromo-3-[(1S)-1-bromo-2-methoxy-2-oxoethyl]-5-fluoro-2-oxoindole-1-carboxylate
CID 135066143
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate (CID 56840078) is tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@](CCS(=O)(=O)c2ccccc2)(c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is MMXPELBYSCGZRR-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26FNO5S/c1-26(2,3)34-25(31)29-23-15-14-20(28)18-22(23)27(24(29)30,19-10-6-4-7-11-19)16-17-35(32,33)21-12-8-5-9-13-21/h4-15,18H,16-17H2,1-3H3/t27-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 495.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 56840078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).