1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone

C16H13F5N2O — CID 631283

IUPAC1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone
SMILESCC(=O)N1C=CC2(C=Nc3ccc(C)cc32)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F5N2O/c1-9-3-4-12-11(7-9)14(8-22-12)5-6-23(10(2)24)13(14)15(17,18)16(19,20)21/h3-8,13H,1-2H3
InChIKeyIGQVODNUNVBLQY-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.89
Rot. Bonds1

About 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone

1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone (PubChem CID 631283) has the molecular formula C16H13F5N2O and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone.

Molecular Properties

Compound Name1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone
PubChem CID631283
Molecular FormulaC16H13F5N2O
Molecular Weight344.28 g/mol
Exact Mass344.09
IUPAC Name1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone
SMILESCC(=O)N1C=CC2(C=Nc3ccc(C)cc32)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F5N2O/c1-9-3-4-12-11(7-9)14(8-22-12)5-6-23(10(2)24)13(14)15(17,18)16(19,20)21/h3-8,13H,1-2H3
InChIKeyIGQVODNUNVBLQY-UHFFFAOYSA-N
XLogP3.89
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.89
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-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone?
The IUPAC name of 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone (CID 631283) is 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone.
What is the SMILES notation for 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone?
The canonical SMILES for 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone is CC(=O)N1C=CC2(C=Nc3ccc(C)cc32)C1C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone?
The InChIKey is IGQVODNUNVBLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N2O/c1-9-3-4-12-11(7-9)14(8-22-12)5-6-23(10(2)24)13(14)15(17,18)16(19,20)21/h3-8,13H,1-2H3.
What are the key properties of 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone?
1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone has a molecular weight of 344.28 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5'-methyl-2-(1,1,2,2,2-pentafluoroethyl)spiro[2H-pyrrole-3,3'-indole]-1-yl]ethanone is sourced from PubChem (CID 631283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).