(5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one

C21H22N2O — CID 139258811

IUPAC(5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one
SMILESCc1cn([C@@H]2CCC(=O)N2Cc2ccccc2)c2c(C)cccc12
InChIInChI=1S/C21H22N2O/c1-15-7-6-10-18-16(2)13-23(21(15)18)19-11-12-20(24)22(19)14-17-8-4-3-5-9-17/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1
InChIKeyHOFVPAQZXZSTRI-LJQANCHMSA-N
MW318.42 g/mol
LogP4.58
Rot. Bonds3

About (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one

(5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one (PubChem CID 139258811) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one
PubChem CID139258811
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one
SMILESCc1cn([C@@H]2CCC(=O)N2Cc2ccccc2)c2c(C)cccc12
InChIInChI=1S/C21H22N2O/c1-15-7-6-10-18-16(2)13-23(21(15)18)19-11-12-20(24)22(19)14-17-8-4-3-5-9-17/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1
InChIKeyHOFVPAQZXZSTRI-LJQANCHMSA-N
XLogP4.58
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione
CID 11264715
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CID 134944208
1-benzyl-5-[(E)-2-(2-methylphenyl)ethenyl]pyrrolidin-2-one
CID 132510401
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387638
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one
CID 22845684
1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
CID 102568331
1-benzyl-6-methoxypiperidin-2-one
CID 10036374
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one (CID 139258811) is (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one is Cc1cn([C@@H]2CCC(=O)N2Cc2ccccc2)c2c(C)cccc12.
What is the InChIKey of (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one?
The InChIKey is HOFVPAQZXZSTRI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O/c1-15-7-6-10-18-16(2)13-23(21(15)18)19-11-12-20(24)22(19)14-17-8-4-3-5-9-17/h3-10,13,19H,11-12,14H2,1-2H3/t19-/m1/s1.
What are the key properties of (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one?
(5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-5-(3,7-dimethylindol-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 139258811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).