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

C27H25FN6O3S — CID 177185180

IUPAC3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC)c2cc(-n3c(-c4c[nH]c5cccc(F)c45)nc4ccc(S(=O)(=O)NC)cc43)ccc21
InChIInChI=1S/C27H25FN6O3S/c1-4-32-22-12-9-16(13-24(22)33(5-2)27(32)35)34-23-14-17(38(36,37)29-3)10-11-20(23)31-26(34)18-15-30-21-8-6-7-19(28)25(18)21/h6-15,29-30H,4-5H2,1-3H3
InChIKeyMPCFEPJKFOZBFZ-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.38
Rot. Bonds6

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

3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide (PubChem CID 177185180) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide
PubChem CID177185180
Molecular FormulaC27H25FN6O3S
Molecular Weight532.60 g/mol
Exact Mass532.17
IUPAC Name3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC)c2cc(-n3c(-c4c[nH]c5cccc(F)c45)nc4ccc(S(=O)(=O)NC)cc43)ccc21
InChIInChI=1S/C27H25FN6O3S/c1-4-32-22-12-9-16(13-24(22)33(5-2)27(32)35)34-23-14-17(38(36,37)29-3)10-11-20(23)31-26(34)18-15-30-21-8-6-7-19(28)25(18)21/h6-15,29-30H,4-5H2,1-3H3
InChIKeyMPCFEPJKFOZBFZ-UHFFFAOYSA-N
XLogP4.38
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide (CID 177185180) is 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide is CCn1c(=O)n(CC)c2cc(-n3c(-c4c[nH]c5cccc(F)c45)nc4ccc(S(=O)(=O)NC)cc43)ccc21.
What is the InChIKey of 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The InChIKey is MPCFEPJKFOZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-4-32-22-12-9-16(13-24(22)33(5-2)27(32)35)34-23-14-17(38(36,37)29-3)10-11-20(23)31-26(34)18-15-30-21-8-6-7-19(28)25(18)21/h6-15,29-30H,4-5H2,1-3H3.
What are the key properties of 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide has a molecular weight of 532.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 177185180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).