1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid

C19H16BrNO4S — CID 10127264

IUPAC1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)ccc1Br
InChIInChI=1S/C19H16BrNO4S/c20-15-6-5-11(9-14(15)18(22)23)10-21-16-4-2-1-3-12(16)13(7-8-26)17(21)19(24)25/h1-6,9,26H,7-8,10H2,(H,22,23)(H,24,25)
InChIKeyJDWRQWKJBKHJDR-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.32
Rot. Bonds6

About 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid

1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid (PubChem CID 10127264) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
PubChem CID10127264
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)ccc1Br
InChIInChI=1S/C19H16BrNO4S/c20-15-6-5-11(9-14(15)18(22)23)10-21-16-4-2-1-3-12(16)13(7-8-26)17(21)19(24)25/h1-6,9,26H,7-8,10H2,(H,22,23)(H,24,25)
InChIKeyJDWRQWKJBKHJDR-UHFFFAOYSA-N
XLogP4.32
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.32
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-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid (CID 10127264) is 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid is O=C(O)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)ccc1Br.
What is the InChIKey of 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The InChIKey is JDWRQWKJBKHJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c20-15-6-5-11(9-14(15)18(22)23)10-21-16-4-2-1-3-12(16)13(7-8-26)17(21)19(24)25/h1-6,9,26H,7-8,10H2,(H,22,23)(H,24,25).
What are the key properties of 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid has a molecular weight of 434.31 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 10127264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).