6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid

C18H16BrNO3S — CID 23875211

IUPAC6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(CSc3ccccc3)n(C)c2cc1Br
InChIInChI=1S/C18H16BrNO3S/c1-20-14-9-13(19)16(23-2)8-12(14)17(18(21)22)15(20)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyNCYOOGZUDDFRFC-UHFFFAOYSA-N
MW406.30 g/mol
LogP4.94
Rot. Bonds5

About 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid

6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid (PubChem CID 23875211) has the molecular formula C18H16BrNO3S and a molecular weight of 406.30 g/mol. Its IUPAC name is 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid
PubChem CID23875211
Molecular FormulaC18H16BrNO3S
Molecular Weight406.30 g/mol
Exact Mass405.00
IUPAC Name6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(CSc3ccccc3)n(C)c2cc1Br
InChIInChI=1S/C18H16BrNO3S/c1-20-14-9-13(19)16(23-2)8-12(14)17(18(21)22)15(20)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyNCYOOGZUDDFRFC-UHFFFAOYSA-N
XLogP4.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid?
The IUPAC name of 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid (CID 23875211) is 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid is COc1cc2c(C(=O)O)c(CSc3ccccc3)n(C)c2cc1Br.
What is the InChIKey of 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid?
The InChIKey is NCYOOGZUDDFRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3S/c1-20-14-9-13(19)16(23-2)8-12(14)17(18(21)22)15(20)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid?
6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid has a molecular weight of 406.30 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid is sourced from PubChem (CID 23875211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).