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

C28H27FN4O4S — CID 118382596

IUPAC[1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(C)(C)C
InChIInChI=1S/C28H27FN4O4S/c1-28(2,3)25(32(4)27(34)35)26-30-22-13-10-17(14-23(22)31-26)21-16-33(24-15-18(29)11-12-20(21)24)38(36,37)19-8-6-5-7-9-19/h5-16,25H,1-4H3,(H,30,31)(H,34,35)
InChIKeyDEVHLAFFVHXGMU-UHFFFAOYSA-N
MW534.61 g/mol
LogP6.26
Rot. Bonds5

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

[1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid (PubChem CID 118382596) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid
PubChem CID118382596
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name[1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(C)(C)C
InChIInChI=1S/C28H27FN4O4S/c1-28(2,3)25(32(4)27(34)35)26-30-22-13-10-17(14-23(22)31-26)21-16-33(24-15-18(29)11-12-20(21)24)38(36,37)19-8-6-5-7-9-19/h5-16,25H,1-4H3,(H,30,31)(H,34,35)
InChIKeyDEVHLAFFVHXGMU-UHFFFAOYSA-N
XLogP6.26
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid?
The IUPAC name of [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid (CID 118382596) is [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid.
What is the SMILES notation for [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid?
The canonical SMILES for [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid is CN(C(=O)O)C(c1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1)C(C)(C)C.
What is the InChIKey of [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid?
The InChIKey is DEVHLAFFVHXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-28(2,3)25(32(4)27(34)35)26-30-22-13-10-17(14-23(22)31-26)21-16-33(24-15-18(29)11-12-20(21)24)38(36,37)19-8-6-5-7-9-19/h5-16,25H,1-4H3,(H,30,31)(H,34,35).
What are the key properties of [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid?
[1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid has a molecular weight of 534.61 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid is sourced from PubChem (CID 118382596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).