1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid

C22H15BrClNO2S — CID 66765609

IUPAC1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid
SMILESO=C(O)c1c(Sc2cccc(Br)c2)c2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C22H15BrClNO2S/c23-15-7-4-8-17(11-15)28-21-18-10-9-16(24)12-19(18)25(20(21)22(26)27)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,26,27)
InChIKeyVDERLWPSVWHHIR-UHFFFAOYSA-N
MW472.79 g/mol
LogP6.95
Rot. Bonds5

About 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid

1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid (PubChem CID 66765609) has the molecular formula C22H15BrClNO2S and a molecular weight of 472.79 g/mol. Its IUPAC name is 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid
PubChem CID66765609
Molecular FormulaC22H15BrClNO2S
Molecular Weight472.79 g/mol
Exact Mass470.97
IUPAC Name1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid
SMILESO=C(O)c1c(Sc2cccc(Br)c2)c2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C22H15BrClNO2S/c23-15-7-4-8-17(11-15)28-21-18-10-9-16(24)12-19(18)25(20(21)22(26)27)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,26,27)
InChIKeyVDERLWPSVWHHIR-UHFFFAOYSA-N
XLogP6.95
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid (CID 66765609) is 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid is O=C(O)c1c(Sc2cccc(Br)c2)c2ccc(Cl)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid?
The InChIKey is VDERLWPSVWHHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClNO2S/c23-15-7-4-8-17(11-15)28-21-18-10-9-16(24)12-19(18)25(20(21)22(26)27)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,26,27).
What are the key properties of 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid?
1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid has a molecular weight of 472.79 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid is sourced from PubChem (CID 66765609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).