1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C16H21N3O — CID 94075010

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESN[C@H]1CCN(C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C16H21N3O/c17-13-8-9-19(11-13)16(20)7-3-4-12-10-18-15-6-2-1-5-14(12)15/h1-2,5-6,10,13,18H,3-4,7-9,11,17H2/t13-/m0/s1
InChIKeyLXHXAASJTWFUEU-ZDUSSCGKSA-N
MW271.36 g/mol
LogP2.05
Rot. Bonds4

About 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 94075010) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID94075010
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESN[C@H]1CCN(C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C16H21N3O/c17-13-8-9-19(11-13)16(20)7-3-4-12-10-18-15-6-2-1-5-14(12)15/h1-2,5-6,10,13,18H,3-4,7-9,11,17H2/t13-/m0/s1
InChIKeyLXHXAASJTWFUEU-ZDUSSCGKSA-N
XLogP2.05
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
3-(1H-indol-3-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 64598046
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
1-(3-amino-5-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 79989530
4-(1H-indol-3-yl)-1-[(2S)-2-phenylmorpholin-4-yl]butan-1-one
CID 35257736
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 103900607
1-[3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 17408046
4-[4-(1H-indol-3-yl)butanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086524
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 94075010) is 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one is N[C@H]1CCN(C(=O)CCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is LXHXAASJTWFUEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O/c17-13-8-9-19(11-13)16(20)7-3-4-12-10-18-15-6-2-1-5-14(12)15/h1-2,5-6,10,13,18H,3-4,7-9,11,17H2/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 94075010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).