1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione

C21H24N2O2 — CID 96556481

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@H]1c1ccc[nH]1)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N2O2/c24-20(17-9-8-15-4-1-5-16(15)14-17)10-11-21(25)23-13-3-7-19(23)18-6-2-12-22-18/h2,6,8-9,12,14,19,22H,1,3-5,7,10-11,13H2/t19-/m0/s1
InChIKeyRMXJSXBXCWQMKD-IBGZPJMESA-N
MW336.44 g/mol
LogP3.83
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 96556481) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID96556481
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@H]1c1ccc[nH]1)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N2O2/c24-20(17-9-8-15-4-1-5-16(15)14-17)10-11-21(25)23-13-3-7-19(23)18-6-2-12-22-18/h2,6,8-9,12,14,19,22H,1,3-5,7,10-11,13H2/t19-/m0/s1
InChIKeyRMXJSXBXCWQMKD-IBGZPJMESA-N
XLogP3.83
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 23337618
5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 107909521
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 79203455
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
3-(3-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 80694740
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 79203456
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
CID 60951109
(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122114947
4-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethoxy]benzamide
CID 71936127
1-[5-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 97025098
2-(2-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 61108059

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione (CID 96556481) is 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC[C@H]1c1ccc[nH]1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is RMXJSXBXCWQMKD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O2/c24-20(17-9-8-15-4-1-5-16(15)14-17)10-11-21(25)23-13-3-7-19(23)18-6-2-12-22-18/h2,6,8-9,12,14,19,22H,1,3-5,7,10-11,13H2/t19-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 336.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 96556481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).