(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one

C23H25N3O4 — CID 159322022

IUPAC(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@](C)(CO)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25N3O4/c1-23(13-27)21(28)20(19-9-14-7-5-6-8-18(14)25-19)22(24-2)26(23)15-10-16(29-3)12-17(11-15)30-4/h5-8,10-12,25,27H,9,13H2,1-4H3/b20-19?,24-22-/t23-/m0/s1
InChIKeyQUHDRSLGGBGHPX-FKXBIIALSA-N
MW407.47 g/mol
LogP2.79
Rot. Bonds4

About (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one

(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one (PubChem CID 159322022) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one.

Molecular Properties

Compound Name(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one
PubChem CID159322022
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@](C)(CO)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25N3O4/c1-23(13-27)21(28)20(19-9-14-7-5-6-8-18(14)25-19)22(24-2)26(23)15-10-16(29-3)12-17(11-15)30-4/h5-8,10-12,25,27H,9,13H2,1-4H3/b20-19?,24-22-/t23-/m0/s1
InChIKeyQUHDRSLGGBGHPX-FKXBIIALSA-N
XLogP2.79
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 157435962
4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxyethyl)-2-methyl-5-methyliminopyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-iminopyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)-2-methylpyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-methoxyethyl)-5-methyliminopyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-methoxyethyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 159273950
(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-ethyliminopyrrolidin-3-one
CID 152802022
(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-phenylpyrrolidin-3-one
CID 158293409
2-(2-aminoethyl)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one
CID 157468346
3-methoxy-6,11-dihydrobenzo[b][1]benzazepin-5-one
CID 175999175
(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxyethyl)-5-iminopyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxyethyl)-5-iminopyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one;2-[2-[4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-3-oxopyrrolidin-2-yl]ethyl]-3a,7a-dihydroisoindole-1,3-dione
CID 161492984
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxypropyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 123153794
4-(4-methoxythiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 81121274
acetic acid;1,3-dihydroindol-2-one
CID 158067424
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The IUPAC name of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one (CID 159322022) is (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one.
What is the SMILES notation for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The canonical SMILES for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one is C/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@](C)(CO)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The InChIKey is QUHDRSLGGBGHPX-FKXBIIALSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(13-27)21(28)20(19-9-14-7-5-6-8-18(14)25-19)22(24-2)26(23)15-10-16(29-3)12-17(11-15)30-4/h5-8,10-12,25,27H,9,13H2,1-4H3/b20-19?,24-22-/t23-/m0/s1.
What are the key properties of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one?
(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one has a molecular weight of 407.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one is sourced from PubChem (CID 159322022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).