ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate

C18H16INO4S — CID 175491061

IUPACethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)Cc2ccccc2)c2cccc(I)c12
InChIInChI=1S/C18H16INO4S/c1-2-24-18(21)14-11-20(16-10-6-9-15(19)17(14)16)25(22,23)12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyINLCBPBNHVEYIU-UHFFFAOYSA-N
MW469.30 g/mol
LogP3.80
Rot. Bonds5

About ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate

ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate (PubChem CID 175491061) has the molecular formula C18H16INO4S and a molecular weight of 469.30 g/mol. Its IUPAC name is ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate
PubChem CID175491061
Molecular FormulaC18H16INO4S
Molecular Weight469.30 g/mol
Exact Mass468.98
IUPAC Nameethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)Cc2ccccc2)c2cccc(I)c12
InChIInChI=1S/C18H16INO4S/c1-2-24-18(21)14-11-20(16-10-6-9-15(19)17(14)16)25(22,23)12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyINLCBPBNHVEYIU-UHFFFAOYSA-N
XLogP3.80
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate?
The IUPAC name of ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate (CID 175491061) is ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate is CCOC(=O)c1cn(S(=O)(=O)Cc2ccccc2)c2cccc(I)c12.
What is the InChIKey of ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate?
The InChIKey is INLCBPBNHVEYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO4S/c1-2-24-18(21)14-11-20(16-10-6-9-15(19)17(14)16)25(22,23)12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate?
ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate has a molecular weight of 469.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzylsulfonyl-4-iodoindole-3-carboxylate is sourced from PubChem (CID 175491061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).