6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid

C16H13NO2S — CID 53211803

IUPAC6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2c(Sc3ccccc3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C16H13NO2S/c1-10-7-8-12-13(9-10)17-14(16(18)19)15(12)20-11-5-3-2-4-6-11/h2-9,17H,1H3,(H,18,19)
InChIKeyDQVMHMBOIBYUHN-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.33
Rot. Bonds3

About 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid

6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid (PubChem CID 53211803) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid
PubChem CID53211803
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2c(Sc3ccccc3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C16H13NO2S/c1-10-7-8-12-13(9-10)17-14(16(18)19)15(12)20-11-5-3-2-4-6-11/h2-9,17H,1H3,(H,18,19)
InChIKeyDQVMHMBOIBYUHN-UHFFFAOYSA-N
XLogP4.33
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid (CID 53211803) is 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid is Cc1ccc2c(Sc3ccccc3)c(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The InChIKey is DQVMHMBOIBYUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-7-8-12-13(9-10)17-14(16(18)19)15(12)20-11-5-3-2-4-6-11/h2-9,17H,1H3,(H,18,19).
What are the key properties of 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 53211803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).