3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid

C11H9NO4S — CID 15008210

IUPAC3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)CSc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C11H9NO4S/c13-8(14)5-17-10-6-3-1-2-4-7(6)12-9(10)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChIKeyBTDGKSQZBIJQGW-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.04
Rot. Bonds4

About 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid

3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid (PubChem CID 15008210) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid
PubChem CID15008210
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)CSc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C11H9NO4S/c13-8(14)5-17-10-6-3-1-2-4-7(6)12-9(10)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChIKeyBTDGKSQZBIJQGW-UHFFFAOYSA-N
XLogP2.04
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid (CID 15008210) is 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid is O=C(O)CSc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid?
The InChIKey is BTDGKSQZBIJQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-8(14)5-17-10-6-3-1-2-4-7(6)12-9(10)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16).
What are the key properties of 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid?
3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylsulfanyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15008210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).