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

C28H27FN4O4S — CID 118382304

IUPACtert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C28H27FN4O4S/c1-28(2,3)37-27(34)30-14-13-26-31-23-12-9-18(15-24(23)32-26)22-17-33(25-16-19(29)10-11-21(22)25)38(35,36)20-7-5-4-6-8-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyHSXKHNJFUMKQQT-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.63
Rot. Bonds6

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

tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate (PubChem CID 118382304) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
PubChem CID118382304
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Nametert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C28H27FN4O4S/c1-28(2,3)37-27(34)30-14-13-26-31-23-12-9-18(15-24(23)32-26)22-17-33(25-16-19(29)10-11-21(22)25)38(35,36)20-7-5-4-6-8-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyHSXKHNJFUMKQQT-UHFFFAOYSA-N
XLogP5.63
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate (CID 118382304) is tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate?
The InChIKey is HSXKHNJFUMKQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-28(2,3)37-27(34)30-14-13-26-31-23-12-9-18(15-24(23)32-26)22-17-33(25-16-19(29)10-11-21(22)25)38(35,36)20-7-5-4-6-8-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,34)(H,31,32).
What are the key properties of tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate has a molecular weight of 534.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 118382304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).