1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

C18H24FN3O — CID 96513025

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@H](C)[C@@H](N(C)C)C1
InChIInChI=1S/C18H24FN3O/c1-11-9-22(10-17(11)21(3)4)18(23)8-14-12(2)20-16-6-5-13(19)7-15(14)16/h5-7,11,17,20H,8-10H2,1-4H3/t11-,17-/m0/s1
InChIKeyAELMALYIYGXQEV-GTNSWQLSSA-N
MW317.41 g/mol
LogP2.57
Rot. Bonds3

About 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 96513025) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
PubChem CID96513025
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@H](C)[C@@H](N(C)C)C1
InChIInChI=1S/C18H24FN3O/c1-11-9-22(10-17(11)21(3)4)18(23)8-14-12(2)20-16-6-5-13(19)7-15(14)16/h5-7,11,17,20H,8-10H2,1-4H3/t11-,17-/m0/s1
InChIKeyAELMALYIYGXQEV-GTNSWQLSSA-N
XLogP2.57
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (CID 96513025) is 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@H](C)[C@@H](N(C)C)C1.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is AELMALYIYGXQEV-GTNSWQLSSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-11-9-22(10-17(11)21(3)4)18(23)8-14-12(2)20-16-6-5-13(19)7-15(14)16/h5-7,11,17,20H,8-10H2,1-4H3/t11-,17-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 317.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 96513025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).