1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone

C18H24FN3O — CID 97096930

IUPAC1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
SMILESCC[C@H]1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)C[C@H]1N(C)C
InChIInChI=1S/C18H24FN3O/c1-4-12-10-22(11-17(12)21(2)3)18(23)7-13-9-20-16-8-14(19)5-6-15(13)16/h5-6,8-9,12,17,20H,4,7,10-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyPWLRGADQIABMPX-YVEFUNNKSA-N
MW317.41 g/mol
LogP2.65
Rot. Bonds4

About 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone

1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone (PubChem CID 97096930) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
PubChem CID97096930
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
SMILESCC[C@H]1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)C[C@H]1N(C)C
InChIInChI=1S/C18H24FN3O/c1-4-12-10-22(11-17(12)21(2)3)18(23)7-13-9-20-16-8-14(19)5-6-15(13)16/h5-6,8-9,12,17,20H,4,7,10-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyPWLRGADQIABMPX-YVEFUNNKSA-N
XLogP2.65
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethanone
CID 71927732
1-(azepan-1-yl)-2-(6-fluoro-1H-indol-3-yl)ethanone
CID 110856306
2-(6-fluoro-1H-indol-3-yl)-1-(4-methylsulfinylpiperazin-1-yl)ethanone
CID 123386544
2-(6-fluoro-1H-indol-3-yl)-N,N-dipropylacetamide
CID 113209412
(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116474
2-[1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-3-hydroxypiperidin-3-yl]acetamide
CID 154744665
2-(6-fluoro-1H-indol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 172548059
4-(6-fluoro-1H-indol-3-yl)butan-2-one
CID 28806457
2-(5-fluoro-1H-indol-3-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425118
2-(5-fluoro-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110700238
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 96513025
N-(1,3-benzodioxol-5-yl)-2-(6-fluoro-1H-indol-3-yl)-N-methylacetamide
CID 167803421

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone (CID 97096930) is 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone is CC[C@H]1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)C[C@H]1N(C)C.
What is the InChIKey of 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone?
The InChIKey is PWLRGADQIABMPX-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-4-12-10-22(11-17(12)21(2)3)18(23)7-13-9-20-16-8-14(19)5-6-15(13)16/h5-6,8-9,12,17,20H,4,7,10-11H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone?
1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone has a molecular weight of 317.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone is sourced from PubChem (CID 97096930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).