[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid

C23H17FN4O4S — CID 118382583

IUPAC[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C23H17FN4O4S/c24-15-7-8-17-18(13-28(21(17)11-15)33(31,32)16-4-2-1-3-5-16)14-6-9-19-20(10-14)27-22(26-19)12-25-23(29)30/h1-11,13,25H,12H2,(H,26,27)(H,29,30)
InChIKeyOJBPMAQHRKTYJO-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.33
Rot. Bonds5

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

[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid (PubChem CID 118382583) has the molecular formula C23H17FN4O4S and a molecular weight of 464.48 g/mol. Its IUPAC name is [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid
PubChem CID118382583
Molecular FormulaC23H17FN4O4S
Molecular Weight464.48 g/mol
Exact Mass464.10
IUPAC Name[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C23H17FN4O4S/c24-15-7-8-17-18(13-28(21(17)11-15)33(31,32)16-4-2-1-3-5-16)14-6-9-19-20(10-14)27-22(26-19)12-25-23(29)30/h1-11,13,25H,12H2,(H,26,27)(H,29,30)
InChIKeyOJBPMAQHRKTYJO-UHFFFAOYSA-N
XLogP4.33
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid?
The IUPAC name of [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid (CID 118382583) is [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid.
What is the SMILES notation for [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid?
The canonical SMILES for [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid is O=C(O)NCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1.
What is the InChIKey of [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid?
The InChIKey is OJBPMAQHRKTYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4S/c24-15-7-8-17-18(13-28(21(17)11-15)33(31,32)16-4-2-1-3-5-16)14-6-9-19-20(10-14)27-22(26-19)12-25-23(29)30/h1-11,13,25H,12H2,(H,26,27)(H,29,30).
What are the key properties of [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid?
[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid has a molecular weight of 464.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid is sourced from PubChem (CID 118382583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).