3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide

C25H21FN6O3S — CID 177185268

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cccc(F)c34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C25H21FN6O3S/c1-27-36(34,35)15-8-9-18-21(12-15)32(14-7-10-20-22(11-14)31(3)25(33)30(20)2)24(29-18)16-13-28-19-6-4-5-17(26)23(16)19/h4-13,27-28H,1-3H3
InChIKeyZUPGUHUAEFATII-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.41
Rot. Bonds4

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide (PubChem CID 177185268) has the molecular formula C25H21FN6O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide
PubChem CID177185268
Molecular FormulaC25H21FN6O3S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cccc(F)c34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C25H21FN6O3S/c1-27-36(34,35)15-8-9-18-21(12-15)32(14-7-10-20-22(11-14)31(3)25(33)30(20)2)24(29-18)16-13-28-19-6-4-5-17(26)23(16)19/h4-13,27-28H,1-3H3
InChIKeyZUPGUHUAEFATII-UHFFFAOYSA-N
XLogP3.41
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide (CID 177185268) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide is CNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cccc(F)c34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1.
What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The InChIKey is ZUPGUHUAEFATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3S/c1-27-36(34,35)15-8-9-18-21(12-15)32(14-7-10-20-22(11-14)31(3)25(33)30(20)2)24(29-18)16-13-28-19-6-4-5-17(26)23(16)19/h4-13,27-28H,1-3H3.
What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide has a molecular weight of 504.55 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 177185268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).