1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole

C21H17F5N2 — CID 155539386

IUPAC1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole
SMILESCn1cc(C(c2cn(C)c3ccccc23)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C21H17F5N2/c1-27-11-15(13-7-3-5-9-17(13)27)19(20(22,23)21(24,25)26)16-12-28(2)18-10-6-4-8-14(16)18/h3-12,19H,1-2H3
InChIKeyVAGYVUXAMHUYFO-UHFFFAOYSA-N
MW392.37 g/mol
LogP6.00
Rot. Bonds3

About 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole

1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole (PubChem CID 155539386) has the molecular formula C21H17F5N2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole.

Molecular Properties

Compound Name1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole
PubChem CID155539386
Molecular FormulaC21H17F5N2
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole
SMILESCn1cc(C(c2cn(C)c3ccccc23)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C21H17F5N2/c1-27-11-15(13-7-3-5-9-17(13)27)19(20(22,23)21(24,25)26)16-12-28(2)18-10-6-4-8-14(16)18/h3-12,19H,1-2H3
InChIKeyVAGYVUXAMHUYFO-UHFFFAOYSA-N
XLogP6.00
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole?
The IUPAC name of 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole (CID 155539386) is 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole.
What is the SMILES notation for 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole?
The canonical SMILES for 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole is Cn1cc(C(c2cn(C)c3ccccc23)C(F)(F)C(F)(F)F)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole?
The InChIKey is VAGYVUXAMHUYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2/c1-27-11-15(13-7-3-5-9-17(13)27)19(20(22,23)21(24,25)26)16-12-28(2)18-10-6-4-8-14(16)18/h3-12,19H,1-2H3.
What are the key properties of 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole?
1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole has a molecular weight of 392.37 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propyl]indole is sourced from PubChem (CID 155539386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).