1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid

C23H25NO4S — CID 10194465

IUPAC1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESCC(C)(C)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)cc(C(=O)O)c1
InChIInChI=1S/C23H25NO4S/c1-23(2,3)16-11-14(10-15(12-16)21(25)26)13-24-19-7-5-4-6-17(19)18(8-9-29)20(24)22(27)28/h4-7,10-12,29H,8-9,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyMRFLHEVHDOLRSP-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.86
Rot. Bonds6

About 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid

1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid (PubChem CID 10194465) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
PubChem CID10194465
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESCC(C)(C)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)cc(C(=O)O)c1
InChIInChI=1S/C23H25NO4S/c1-23(2,3)16-11-14(10-15(12-16)21(25)26)13-24-19-7-5-4-6-17(19)18(8-9-29)20(24)22(27)28/h4-7,10-12,29H,8-9,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyMRFLHEVHDOLRSP-UHFFFAOYSA-N
XLogP4.86
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.86
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'}

Analyze 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid (CID 10194465) is 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid is CC(C)(C)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)cc(C(=O)O)c1.
What is the InChIKey of 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The InChIKey is MRFLHEVHDOLRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-23(2,3)16-11-14(10-15(12-16)21(25)26)13-24-19-7-5-4-6-17(19)18(8-9-29)20(24)22(27)28/h4-7,10-12,29H,8-9,13H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid?
1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-5-carboxyphenyl)methyl]-3-(2-sulfanylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 10194465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).