1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid

C24H24N2O6S2 — CID 12764263

About 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid

1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 12764263) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 12764263
• Molecular Formula: C24H24N2O6S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.11
• IUPAC Name: 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
• SMILES: O=C(O)C1Cc2ccccc2N1C(=O)CCSSCCC(=O)N1c2ccccc2CC1C(=O)O
• InChI: InChI=1S/C24H24N2O6S2/c27-21(25-17-7-3-1-5-15(17)13-19(25)23(29)30)9-11-33-34-12-10-22(28)26-18-8-4-2-6-16(18)14-20(26)24(31)32/h1-8,19-20H,9-14H2,(H,29,30)(H,31,32)
• InChIKey: ZDIUTNMOPDEBCN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 12764263) is 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2ccccc2N1C(=O)CCSSCCC(=O)N1c2ccccc2CC1C(=O)O.

What is the InChIKey of 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is ZDIUTNMOPDEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c27-21(25-17-7-3-1-5-15(17)13-19(25)23(29)30)9-11-33-34-12-10-22(28)26-18-8-4-2-6-16(18)14-20(26)24(31)32/h1-8,19-20H,9-14H2,(H,29,30)(H,31,32).

What are the key properties of 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 12764263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).