2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid

C28H27FN4O4S — CID 118382325

IUPAC2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(=O)O
InChIInChI=1S/C28H27FN4O4S/c1-28(2,3)32(27(34)35)14-13-26-30-23-12-9-18(15-24(23)31-26)22-17-33(25-16-19(29)10-11-21(22)25)38(36,37)20-7-5-4-6-8-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,31)(H,34,35)
InChIKeyBJIGJMRNMQYKTG-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.88
Rot. Bonds6

About 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid

2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid (PubChem CID 118382325) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid
PubChem CID118382325
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(=O)O
InChIInChI=1S/C28H27FN4O4S/c1-28(2,3)32(27(34)35)14-13-26-30-23-12-9-18(15-24(23)31-26)22-17-33(25-16-19(29)10-11-21(22)25)38(36,37)20-7-5-4-6-8-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,31)(H,34,35)
InChIKeyBJIGJMRNMQYKTG-UHFFFAOYSA-N
XLogP5.88
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid (CID 118382325) is 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is BJIGJMRNMQYKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-28(2,3)32(27(34)35)14-13-26-30-23-12-9-18(15-24(23)31-26)22-17-33(25-16-19(29)10-11-21(22)25)38(36,37)20-7-5-4-6-8-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,31)(H,34,35).
What are the key properties of 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid?
2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 534.61 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 118382325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).