(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

C99H99N15O16 — CID 161492984

About (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

(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 (PubChem CID 161492984) has the molecular formula C99H99N15O16 and a molecular weight of 1754.97 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161492984
• Molecular Formula: C99H99N15O16
• Molecular Weight: 1754.97 g/mol
• Exact Mass: 1753.74
• IUPAC Name: (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
• SMILES: [H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCN2C(=O)C3C=CC=CC3C2=O)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCn2ccnc2)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@H](CCO)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@H](CCO)N1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H28N4O5.C25H25N5O3.2C22H23N3O4/c1-38-19-14-18(15-20(16-19)39-2)34-25(11-12-33-29(36)21-8-4-5-9-22(21)30(33)37)27(35)26(28(34)31)24-13-17-7-3-6-10-23(17)32-24;1-32-18-12-17(13-19(14-18)33-2)30-22(7-9-29-10-8-27-15-29)24(31)23(25(30)26)21-11-16-5-3-4-6-20(16)28-21;2*1-28-15-10-14(11-16(12-15)29-2)25-19(7-8-26)21(27)20(22(25)23)18-9-13-5-3-4-6-17(13)24-18/h3-10,14-16,21-22,25,31-32H,11-13H2,1-2H3;3-6,8,10,12-15,22,26,28H,7,9,11H2,1-2H3;2*3-6,10-12,19,23-24,26H,7-9H2,1-2H3/b26-24?,31-28-;23-21?,26-25-;2*20-18?,23-22-/t;;2*19-/m..10/s1
• InChIKey: BULOMKKOJYUTHP-DLZFOHGMSA-N
• XLogP: 12.61
• TPSA: 394.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1754.97
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCN2C(=O)C3C=CC=CC3C2=O)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCn2ccnc2)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@H](CCO)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@H](CCO)N1c1cc(OC)cc(OC)c1.

What is the InChIKey of (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?

The InChIKey is BULOMKKOJYUTHP-DLZFOHGMSA-N. The full InChI is InChI=1S/C30H28N4O5.C25H25N5O3.2C22H23N3O4/c1-38-19-14-18(15-20(16-19)39-2)34-25(11-12-33-29(36)21-8-4-5-9-22(21)30(33)37)27(35)26(28(34)31)24-13-17-7-3-6-10-23(17)32-24;1-32-18-12-17(13-19(14-18)33-2)30-22(7-9-29-10-8-27-15-29)24(31)23(25(30)26)21-11-16-5-3-4-6-20(16)28-21;2*1-28-15-10-14(11-16(12-15)29-2)25-19(7-8-26)21(27)20(22(25)23)18-9-13-5-3-4-6-17(13)24-18/h3-10,14-16,21-22,25,31-32H,11-13H2,1-2H3;3-6,8,10,12-15,22,26,28H,7,9,11H2,1-2H3;2*3-6,10-12,19,23-24,26H,7-9H2,1-2H3/b26-24?,31-28-;23-21?,26-25-;2*20-18?,23-22-/t;;2*19-/m..10/s1.

What are the key properties of (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?

(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 has a molecular weight of 1754.97 g/mol, XLogP of 12.61, 22 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161492984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).