methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate

C16H11BrINO4S — CID 1487724

IUPACmethyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate
SMILESCOC(=O)c1c(I)c2ccccc2n1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrINO4S/c1-23-16(20)15-14(18)12-4-2-3-5-13(12)19(15)24(21,22)11-8-6-10(17)7-9-11/h2-9H,1H3
InChIKeyFOWPMQIQZCFFGF-UHFFFAOYSA-N
MW520.14 g/mol
LogP4.03
Rot. Bonds3

About methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate

methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate (PubChem CID 1487724) has the molecular formula C16H11BrINO4S and a molecular weight of 520.14 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate
PubChem CID1487724
Molecular FormulaC16H11BrINO4S
Molecular Weight520.14 g/mol
Exact Mass518.86
IUPAC Namemethyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate
SMILESCOC(=O)c1c(I)c2ccccc2n1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrINO4S/c1-23-16(20)15-14(18)12-4-2-3-5-13(12)19(15)24(21,22)11-8-6-10(17)7-9-11/h2-9H,1H3
InChIKeyFOWPMQIQZCFFGF-UHFFFAOYSA-N
XLogP4.03
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.14
LogP ≤ 54.03
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 methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate (CID 1487724) is methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate is COC(=O)c1c(I)c2ccccc2n1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate?
The InChIKey is FOWPMQIQZCFFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrINO4S/c1-23-16(20)15-14(18)12-4-2-3-5-13(12)19(15)24(21,22)11-8-6-10(17)7-9-11/h2-9H,1H3.
What are the key properties of methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate?
methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate has a molecular weight of 520.14 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate is sourced from PubChem (CID 1487724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).