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

C21H17N3O5S — CID 59030364

IUPACmethyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2nccn2C)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C21H17N3O5S/c1-23-13-12-22-20(23)19(25)18-17(21(26)29-2)15-10-6-7-11-16(15)24(18)30(27,28)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyWKTSPWBJIUSDKU-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.63
Rot. Bonds5

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

methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate (PubChem CID 59030364) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate
PubChem CID59030364
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Namemethyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2nccn2C)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C21H17N3O5S/c1-23-13-12-22-20(23)19(25)18-17(21(26)29-2)15-10-6-7-11-16(15)24(18)30(27,28)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyWKTSPWBJIUSDKU-UHFFFAOYSA-N
XLogP2.63
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate (CID 59030364) is methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate is COC(=O)c1c(C(=O)c2nccn2C)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate?
The InChIKey is WKTSPWBJIUSDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-23-13-12-22-20(23)19(25)18-17(21(26)29-2)15-10-6-7-11-16(15)24(18)30(27,28)14-8-4-3-5-9-14/h3-13H,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate?
methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 2.63, 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-methylimidazole-2-carbonyl)indole-3-carboxylate is sourced from PubChem (CID 59030364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).