(2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one

C27H30N2O2 — CID 40599868

IUPAC(2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](c2c(-c3ccc(C)cc3)n(C)c3ccccc23)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C27H30N2O2/c1-17-11-13-20(14-12-17)26-24(22-9-5-6-10-23(22)28(26)4)25-18(2)19(3)27(30)29(25)16-21-8-7-15-31-21/h5-6,9-14,21,25H,7-8,15-16H2,1-4H3/t21-,25-/m0/s1
InChIKeyVVKODPBZFVFIQS-OFVILXPXSA-N
MW414.55 g/mol
LogP5.55
Rot. Bonds4

About (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one

(2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (PubChem CID 40599868) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
PubChem CID40599868
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](c2c(-c3ccc(C)cc3)n(C)c3ccccc23)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C27H30N2O2/c1-17-11-13-20(14-12-17)26-24(22-9-5-6-10-23(22)28(26)4)25-18(2)19(3)27(30)29(25)16-21-8-7-15-31-21/h5-6,9-14,21,25H,7-8,15-16H2,1-4H3/t21-,25-/m0/s1
InChIKeyVVKODPBZFVFIQS-OFVILXPXSA-N
XLogP5.55
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 40599871
(1R)-1-(4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2218876
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856185
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847442
2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5025800
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604028
(1R)-6-methyl-1-(4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871611
2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5237837
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125721

Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (CID 40599868) is (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is CC1=C(C)[C@@H](c2c(-c3ccc(C)cc3)n(C)c3ccccc23)N(C[C@@H]2CCCO2)C1=O.
What is the InChIKey of (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The InChIKey is VVKODPBZFVFIQS-OFVILXPXSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-17-11-13-20(14-12-17)26-24(22-9-5-6-10-23(22)28(26)4)25-18(2)19(3)27(30)29(25)16-21-8-7-15-31-21/h5-6,9-14,21,25H,7-8,15-16H2,1-4H3/t21-,25-/m0/s1.
What are the key properties of (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
(2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one has a molecular weight of 414.55 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dimethyl-2-[1-methyl-2-(4-methylphenyl)indol-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 40599868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).