5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid

C26H32ClNO4 — CID 168947360

About 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid

5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947360) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
• PubChem CID: 168947360
• Molecular Formula: C26H32ClNO4
• Molecular Weight: 458.00 g/mol
• Exact Mass: 457.20
• IUPAC Name: 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
• SMILES: CC(CC(=O)O)CC(=O)c1c(CCCCCCC#CC2COC2)n(C)c2ccc(Cl)cc12
• InChI: InChI=1S/C26H32ClNO4/c1-18(14-25(30)31)13-24(29)26-21-15-20(27)11-12-22(21)28(2)23(26)10-8-6-4-3-5-7-9-19-16-32-17-19/h11-12,15,18-19H,3-6,8,10,13-14,16-17H2,1-2H3,(H,30,31)
• InChIKey: SRJXWGLPMIRJCH-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.00
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947360) is 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCCCC#CC2COC2)n(C)c2ccc(Cl)cc12.

What is the InChIKey of 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid?

The InChIKey is SRJXWGLPMIRJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO4/c1-18(14-25(30)31)13-24(29)26-21-15-20(27)11-12-22(21)28(2)23(26)10-8-6-4-3-5-7-9-19-16-32-17-19/h11-12,15,18-19H,3-6,8,10,13-14,16-17H2,1-2H3,(H,30,31).

What are the key properties of 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid?

5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 458.00 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).