3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid

C24H24N2O2S — CID 21243328

About 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid

3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid (PubChem CID 21243328) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
• PubChem CID: 21243328
• Molecular Formula: C24H24N2O2S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.16
• IUPAC Name: 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2[nH]cc(CCCCN3CCc4c(sc5ccccc45)C3)c2c1
• InChI: InChI=1S/C24H24N2O2S/c27-24(28)16-8-9-21-20(13-16)17(14-25-21)5-3-4-11-26-12-10-19-18-6-1-2-7-22(18)29-23(19)15-26/h1-2,6-9,13-14,25H,3-5,10-12,15H2,(H,27,28)
• InChIKey: FXONZSZCDUWYNV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?

The IUPAC name of 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid (CID 21243328) is 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid.

What is the SMILES notation for 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?

The canonical SMILES for 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCc4c(sc5ccccc45)C3)c2c1.

What is the InChIKey of 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?

The InChIKey is FXONZSZCDUWYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c27-24(28)16-8-9-21-20(13-16)17(14-25-21)5-3-4-11-26-12-10-19-18-6-1-2-7-22(18)29-23(19)15-26/h1-2,6-9,13-14,25H,3-5,10-12,15H2,(H,27,28).

What are the key properties of 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?

3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid has a molecular weight of 404.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 21243328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).