1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid

C19H17NO4S — CID 10309013

IUPAC1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cccc(Cn2c(C(=O)O)c(CCS)c3ccccc32)c1
InChIInChI=1S/C19H17NO4S/c21-18(22)13-5-3-4-12(10-13)11-20-16-7-2-1-6-14(16)15(8-9-25)17(20)19(23)24/h1-7,10,25H,8-9,11H2,(H,21,22)(H,23,24)
InChIKeyXLXNCWBUUZLIGM-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.56
Rot. Bonds6

About 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid

1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid (PubChem CID 10309013) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
PubChem CID10309013
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cccc(Cn2c(C(=O)O)c(CCS)c3ccccc32)c1
InChIInChI=1S/C19H17NO4S/c21-18(22)13-5-3-4-12(10-13)11-20-16-7-2-1-6-14(16)15(8-9-25)17(20)19(23)24/h1-7,10,25H,8-9,11H2,(H,21,22)(H,23,24)
InChIKeyXLXNCWBUUZLIGM-UHFFFAOYSA-N
XLogP3.56
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid (CID 10309013) is 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid is O=C(O)c1cccc(Cn2c(C(=O)O)c(CCS)c3ccccc32)c1.
What is the InChIKey of 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The InChIKey is XLXNCWBUUZLIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-18(22)13-5-3-4-12(10-13)11-20-16-7-2-1-6-14(16)15(8-9-25)17(20)19(23)24/h1-7,10,25H,8-9,11H2,(H,21,22)(H,23,24).
What are the key properties of 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 10309013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).