(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one

C111H118N16O15 — CID 161493939

IUPAC(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one
SMILESCNC1=C(c2nc3ccccc3n2C)C(=O)C(C)(C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@H](C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@](C)(CC)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@H](C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@](C)(CC)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H26N4O3.2C23H25N3O3.2C21H21N3O3/c1-23(2)20(28)19(22-25-17-9-7-8-10-18(17)26(22)4)21(24-3)27(23)14-11-15(29-5)13-16(12-14)30-6;2*1-5-23(2)21(27)20(19-10-14-8-6-7-9-18(14)25-19)22(24)26(23)15-11-16(28-3)13-17(12-15)29-4;2*1-12-20(25)19(18-8-13-6-4-5-7-17(13)23-18)21(22)24(12)14-9-15(26-2)11-16(10-14)27-3/h7-13,24H,1-6H3;2*6-9,11-13,24-25H,5,10H2,1-4H3;2*4-7,9-12,22-23H,8H2,1-3H3/b;2*20-19?,24-22-;2*19-18?,22-21-/t;2*23-;2*12-/m.1010/s1
InChIKeyJMTKHXOBCNAGAJ-RTXXNSJMSA-N
MW1916.26 g/mol
LogP18.43
Rot. Bonds19

About (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one

(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one (PubChem CID 161493939) has the molecular formula C111H118N16O15 and a molecular weight of 1916.26 g/mol. Its IUPAC name is (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one.

Molecular Properties

Compound Name(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one
PubChem CID161493939
Molecular FormulaC111H118N16O15
Molecular Weight1916.26 g/mol
Exact Mass1914.90
IUPAC Name(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one
SMILESCNC1=C(c2nc3ccccc3n2C)C(=O)C(C)(C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@H](C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@](C)(CC)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@H](C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@](C)(CC)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H26N4O3.2C23H25N3O3.2C21H21N3O3/c1-23(2)20(28)19(22-25-17-9-7-8-10-18(17)26(22)4)21(24-3)27(23)14-11-15(29-5)13-16(12-14)30-6;2*1-5-23(2)21(27)20(19-10-14-8-6-7-9-18(14)25-19)22(24)26(23)15-11-16(28-3)13-17(12-15)29-4;2*1-12-20(25)19(18-8-13-6-4-5-7-17(13)23-18)21(22)24(12)14-9-15(26-2)11-16(10-14)27-3/h7-13,24H,1-6H3;2*6-9,11-13,24-25H,5,10H2,1-4H3;2*4-7,9-12,22-23H,8H2,1-3H3/b;2*20-19?,24-22-;2*19-18?,22-21-/t;2*23-;2*12-/m.1010/s1
InChIKeyJMTKHXOBCNAGAJ-RTXXNSJMSA-N
XLogP18.43
TPSA367.22 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001916.26
LogP ≤ 518.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one?
The IUPAC name of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one (CID 161493939) is (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one.
What is the SMILES notation for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one?
The canonical SMILES for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one is CNC1=C(c2nc3ccccc3n2C)C(=O)C(C)(C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@H](C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@](C)(CC)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@H](C)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@](C)(CC)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one?
The InChIKey is JMTKHXOBCNAGAJ-RTXXNSJMSA-N. The full InChI is InChI=1S/C23H26N4O3.2C23H25N3O3.2C21H21N3O3/c1-23(2)20(28)19(22-25-17-9-7-8-10-18(17)26(22)4)21(24-3)27(23)14-11-15(29-5)13-16(12-14)30-6;2*1-5-23(2)21(27)20(19-10-14-8-6-7-9-18(14)25-19)22(24)26(23)15-11-16(28-3)13-17(12-15)29-4;2*1-12-20(25)19(18-8-13-6-4-5-7-17(13)23-18)21(22)24(12)14-9-15(26-2)11-16(10-14)27-3/h7-13,24H,1-6H3;2*6-9,11-13,24-25H,5,10H2,1-4H3;2*4-7,9-12,22-23H,8H2,1-3H3/b;2*20-19?,24-22-;2*19-18?,22-21-/t;2*23-;2*12-/m.1010/s1.
What are the key properties of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one?
(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one has a molecular weight of 1916.26 g/mol, XLogP of 18.43, 19 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one is sourced from PubChem (CID 161493939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).