methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate

C16H12BrNO2S — CID 91531548

IUPACmethyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Sc3ccc(Br)cc3)cccc2[nH]1
InChIInChI=1S/C16H12BrNO2S/c1-20-16(19)14-9-12-13(18-14)3-2-4-15(12)21-11-7-5-10(17)6-8-11/h2-9,18H,1H3
InChIKeyQUUMNRNUKPZPOY-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.87
Rot. Bonds3

About methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate

methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate (PubChem CID 91531548) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
PubChem CID91531548
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Namemethyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Sc3ccc(Br)cc3)cccc2[nH]1
InChIInChI=1S/C16H12BrNO2S/c1-20-16(19)14-9-12-13(18-14)3-2-4-15(12)21-11-7-5-10(17)6-8-11/h2-9,18H,1H3
InChIKeyQUUMNRNUKPZPOY-UHFFFAOYSA-N
XLogP4.87
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate (CID 91531548) is methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate is COC(=O)c1cc2c(Sc3ccc(Br)cc3)cccc2[nH]1.
What is the InChIKey of methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate?
The InChIKey is QUUMNRNUKPZPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-20-16(19)14-9-12-13(18-14)3-2-4-15(12)21-11-7-5-10(17)6-8-11/h2-9,18H,1H3.
What are the key properties of methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate?
methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate has a molecular weight of 362.25 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 91531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).