tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate

C28H27FN4O4S — CID 118382597

IUPACtert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H27FN4O4S/c1-28(2,3)37-27(34)32(4)17-26-30-23-13-10-18(14-24(23)31-26)22-16-33(25-15-19(29)11-12-21(22)25)38(35,36)20-8-6-5-7-9-20/h5-16H,17H2,1-4H3,(H,30,31)
InChIKeyMLFCDMUFYZWEGR-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.93
Rot. Bonds5

About tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate (PubChem CID 118382597) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate
PubChem CID118382597
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Nametert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H27FN4O4S/c1-28(2,3)37-27(34)32(4)17-26-30-23-13-10-18(14-24(23)31-26)22-16-33(25-15-19(29)11-12-21(22)25)38(35,36)20-8-6-5-7-9-20/h5-16H,17H2,1-4H3,(H,30,31)
InChIKeyMLFCDMUFYZWEGR-UHFFFAOYSA-N
XLogP5.93
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate (CID 118382597) is tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate is CN(Cc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate?
The InChIKey is MLFCDMUFYZWEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-28(2,3)37-27(34)32(4)17-26-30-23-13-10-18(14-24(23)31-26)22-16-33(25-15-19(29)11-12-21(22)25)38(35,36)20-8-6-5-7-9-20/h5-16H,17H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate has a molecular weight of 534.61 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118382597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).