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

C29H25FN6O3S — CID 177185205

IUPAC3-(1,3-dicyclopropyl-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(C3CC3)c(=O)n4C3CC3)c2c1
InChIInChI=1S/C29H25FN6O3S/c1-31-40(38,39)19-10-11-22-25(14-19)34(28(33-22)20-15-32-23-4-2-3-21(30)27(20)23)18-9-12-24-26(13-18)36(17-7-8-17)29(37)35(24)16-5-6-16/h2-4,9-17,31-32H,5-8H2,1H3
InChIKeyPPOHVMCNPFKHSR-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.01
Rot. Bonds6

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

3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide (PubChem CID 177185205) has the molecular formula C29H25FN6O3S and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide
PubChem CID177185205
Molecular FormulaC29H25FN6O3S
Molecular Weight556.62 g/mol
Exact Mass556.17
IUPAC Name3-(1,3-dicyclopropyl-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(C3CC3)c(=O)n4C3CC3)c2c1
InChIInChI=1S/C29H25FN6O3S/c1-31-40(38,39)19-10-11-22-25(14-19)34(28(33-22)20-15-32-23-4-2-3-21(30)27(20)23)18-9-12-24-26(13-18)36(17-7-8-17)29(37)35(24)16-5-6-16/h2-4,9-17,31-32H,5-8H2,1H3
InChIKeyPPOHVMCNPFKHSR-UHFFFAOYSA-N
XLogP5.01
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[1-(Benzenesulfonyl)indol-3-yl]ethyl]-3-(3-imidazol-1-ylpropyl)urea
CID 168268933
1-(3H-benzimidazol-5-yl)-5-(6-fluoro-1H-indol-3-yl)-3-phenyl-4-propyliminoimidazolidin-2-one
CID 69296040
N-[2-(4-Amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzoimidazol-5-yl]-3-fluoro-benzenesulfonamide
CID 69317589
tert-butyl(2-(6-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-benzo[d]imidazol-2-yl)ethyl)carbamate
CID 118382304
N-(2-(6-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-benzo[d]imidazol-2-yl)ethyl)acetamide
CID 118382316
2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethyl-tert-butylcarbamic acid
CID 118382325
[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]methylcarbamic acid
CID 118382583
[1-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid
CID 118382596
tert-butyl(5-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-benzo[d]imidazol-2-yl)methyl(methyl)carbamate
CID 118382597
2-(6-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-benzo[d]imidazol-2-yl)ethanamine
CID 118382626
N-{2-[6-(1-Benzenesulfonyl-6-fluoro-1H-indol-3-yl)-1H-benzoimida-zol-2-yl]-ethyl}-methanesulfonamide
CID 118382701
1-(6-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-benzo[d]imidazol-2-yl)-N,N-dimethylmethanamine
CID 118382720

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide (CID 177185205) is 3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 3-(1,3-dicyclopropyl-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(C3CC3)c(=O)n4C3CC3)c2c1.
What is the InChIKey of 3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
The InChIKey is PPOHVMCNPFKHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3S/c1-31-40(38,39)19-10-11-22-25(14-19)34(28(33-22)20-15-32-23-4-2-3-21(30)27(20)23)18-9-12-24-26(13-18)36(17-7-8-17)29(37)35(24)16-5-6-16/h2-4,9-17,31-32H,5-8H2,1H3.
What are the key properties of 3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide?
3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide has a molecular weight of 556.62 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dicyclopropyl-2-oxobenzimidazol-5-yl)-2-(4-fluoro-1H-indol-3-yl)-N-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 177185205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).