Indoles

C₃₂H₂₄F₆N₂ — CID 139191468

About Indoles

Indoles (PubChem CID 139191468) has the molecular formula C₃₂H₂₄F₆N₂ and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole.

Molecular Properties

• Compound Name: Indoles
• PubChem CID: 139191468
• Molecular Formula: C₃₂H₂₄F₆N₂
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole
• SMILES: FC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1.FC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1
• InChI: InChI=1S/2C16H12F3N/c2*17-16(18,19)13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14/h2*1-8,10,20H,9H2
• InChIKey: NNXWVRXROOQQNO-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 31.58 Ų
• H-Bond Donors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of Indoles?

The IUPAC name of Indoles (CID 139191468) is 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole.

What is the SMILES notation for Indoles?

The canonical SMILES for Indoles is FC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1.FC(F)(F)c1ccc(Cc2cc3ccccc3[nH]2)cc1.

What is the InChIKey of Indoles?

The InChIKey is NNXWVRXROOQQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12F3N/c2*17-16(18,19)13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14/h2*1-8,10,20H,9H2.

What are the key properties of Indoles?

Indoles has a molecular weight of 550.55 g/mol, XLogP of 9.56, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Indoles is sourced from PubChem (CID 139191468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139191468 — identifiers, structure, computed properties (public domain)

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