4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one

C22H23N3O2 — CID 149101547

IUPAC4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)CN1c1ccccc1OCC(C)C
InChIInChI=1S/C22H23N3O2/c1-14(2)13-27-20-10-6-5-9-18(20)25-12-19(26)21(22(25)23)17-11-15-7-3-4-8-16(15)24-17/h3-10,14,23-24H,11-13H2,1-2H3/b21-17?,23-22-
InChIKeyBMWUJYMBJJPRCW-RSSAHXBPSA-N
MW361.45 g/mol
LogP4.01
Rot. Bonds4

About 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one

4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one (PubChem CID 149101547) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one.

Molecular Properties

Compound Name4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one
PubChem CID149101547
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)CN1c1ccccc1OCC(C)C
InChIInChI=1S/C22H23N3O2/c1-14(2)13-27-20-10-6-5-9-18(20)25-12-19(26)21(22(25)23)17-11-15-7-3-4-8-16(15)24-17/h3-10,14,23-24H,11-13H2,1-2H3/b21-17?,23-22-
InChIKeyBMWUJYMBJJPRCW-RSSAHXBPSA-N
XLogP4.01
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one?
The IUPAC name of 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one (CID 149101547) is 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one.
What is the SMILES notation for 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one?
The canonical SMILES for 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one is [H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)CN1c1ccccc1OCC(C)C.
What is the InChIKey of 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one?
The InChIKey is BMWUJYMBJJPRCW-RSSAHXBPSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14(2)13-27-20-10-6-5-9-18(20)25-12-19(26)21(22(25)23)17-11-15-7-3-4-8-16(15)24-17/h3-10,14,23-24H,11-13H2,1-2H3/b21-17?,23-22-.
What are the key properties of 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one?
4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one has a molecular weight of 361.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroindol-2-ylidene)-5-imino-1-[2-(2-methylpropoxy)phenyl]pyrrolidin-3-one is sourced from PubChem (CID 149101547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).