methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate

C25H19N3O5S — CID 59030358

IUPACmethyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2nc3ccccc3n2C)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C25H19N3O5S/c1-27-20-15-9-7-13-18(20)26-24(27)23(29)22-21(25(30)33-2)17-12-6-8-14-19(17)28(22)34(31,32)16-10-4-3-5-11-16/h3-15H,1-2H3
InChIKeyPLYKUBZGXDHSRK-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.78
Rot. Bonds5

About methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate

methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate (PubChem CID 59030358) has the molecular formula C25H19N3O5S and a molecular weight of 473.51 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate
PubChem CID59030358
Molecular FormulaC25H19N3O5S
Molecular Weight473.51 g/mol
Exact Mass473.10
IUPAC Namemethyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2nc3ccccc3n2C)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C25H19N3O5S/c1-27-20-15-9-7-13-18(20)26-24(27)23(29)22-21(25(30)33-2)17-12-6-8-14-19(17)28(22)34(31,32)16-10-4-3-5-11-16/h3-15H,1-2H3
InChIKeyPLYKUBZGXDHSRK-UHFFFAOYSA-N
XLogP3.78
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate
CID 59030364
methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate
CID 102397744
methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate
CID 59030368
methyl acridine-9-carboxylate
CID 21211
[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate
CID 1487724
sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate
CID 74890518
methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate
CID 139640899
ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate
CID 134907002

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate (CID 59030358) is methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate is COC(=O)c1c(C(=O)c2nc3ccccc3n2C)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate?
The InChIKey is PLYKUBZGXDHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S/c1-27-20-15-9-7-13-18(20)26-24(27)23(29)22-21(25(30)33-2)17-12-6-8-14-19(17)28(22)34(31,32)16-10-4-3-5-11-16/h3-15H,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate?
methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate has a molecular weight of 473.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate is sourced from PubChem (CID 59030358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).