4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid

C24H28N2O2S — CID 134382409

IUPAC4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid
SMILESCOC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)S)cc2)C1
InChIInChI=1S/C24H28N2O2S/c1-15-12-16(2)23-20(8-10-25-23)21(15)14-26-11-9-19(28-3)13-22(26)17-4-6-18(7-5-17)24(27)29/h4-8,10,12,19,22,25H,9,11,13-14H2,1-3H3,(H,27,29)
InChIKeyZMYQRFQXKVFZQF-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.21
Rot. Bonds5

About 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid

4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid (PubChem CID 134382409) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid
PubChem CID134382409
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid
SMILESCOC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)S)cc2)C1
InChIInChI=1S/C24H28N2O2S/c1-15-12-16(2)23-20(8-10-25-23)21(15)14-26-11-9-19(28-3)13-22(26)17-4-6-18(7-5-17)24(27)29/h4-8,10,12,19,22,25H,9,11,13-14H2,1-3H3,(H,27,29)
InChIKeyZMYQRFQXKVFZQF-UHFFFAOYSA-N
XLogP5.21
TPSA45.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757
4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid
CID 121362634
5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid
CID 121362594
[4-[(4S)-4-methoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 134382447
4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
CID 90467619
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid?
The IUPAC name of 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid (CID 134382409) is 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid.
What is the SMILES notation for 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid?
The canonical SMILES for 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid is COC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)S)cc2)C1.
What is the InChIKey of 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid?
The InChIKey is ZMYQRFQXKVFZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-15-12-16(2)23-20(8-10-25-23)21(15)14-26-11-9-19(28-3)13-22(26)17-4-6-18(7-5-17)24(27)29/h4-8,10,12,19,22,25H,9,11,13-14H2,1-3H3,(H,27,29).
What are the key properties of 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid?
4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid has a molecular weight of 408.57 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid is sourced from PubChem (CID 134382409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).