1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one

C16H16N2O — CID 116825635

IUPAC1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one
SMILESCn1cc(C(=O)C#CN2CCCC2)c2ccccc21
InChIInChI=1S/C16H16N2O/c1-17-12-14(13-6-2-3-7-15(13)17)16(19)8-11-18-9-4-5-10-18/h2-3,6-7,12H,4-5,9-10H2,1H3
InChIKeyFFRMRXIBKJMEKJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.42
Rot. Bonds1

About 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one

1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one (PubChem CID 116825635) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one
PubChem CID116825635
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one
SMILESCn1cc(C(=O)C#CN2CCCC2)c2ccccc21
InChIInChI=1S/C16H16N2O/c1-17-12-14(13-6-2-3-7-15(13)17)16(19)8-11-18-9-4-5-10-18/h2-3,6-7,12H,4-5,9-10H2,1H3
InChIKeyFFRMRXIBKJMEKJ-UHFFFAOYSA-N
XLogP2.42
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
1-naphthalen-1-yl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825775
1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21270044
1-methylindole-3-carbothioic S-acid
CID 116918837
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
2,3-dihydro-1H-inden-2-yl-(1-methylindol-3-yl)methanone
CID 106892551
2-(1-methylindole-3-carbonyl)cyclopentane-1-carboxylic acid
CID 114391841
2-cyclohexyl-1-(1-methylindol-3-yl)ethanone
CID 43161950
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The IUPAC name of 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one (CID 116825635) is 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one is Cn1cc(C(=O)C#CN2CCCC2)c2ccccc21.
What is the InChIKey of 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The InChIKey is FFRMRXIBKJMEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-17-12-14(13-6-2-3-7-15(13)17)16(19)8-11-18-9-4-5-10-18/h2-3,6-7,12H,4-5,9-10H2,1H3.
What are the key properties of 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one has a molecular weight of 252.32 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 116825635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).