1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one

C17H18N2O3 — CID 135417047

IUPAC1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one
SMILESO=C1C(/C=N/CCCN2CCCC2=O)=C(O)c2ccccc21
InChIInChI=1S/C17H18N2O3/c20-15-7-3-9-19(15)10-4-8-18-11-14-16(21)12-5-1-2-6-13(12)17(14)22/h1-2,5-6,11,21H,3-4,7-10H2/b18-11+
InChIKeyLJHCABAZMBBKGV-WOJGMQOQSA-N
MW298.34 g/mol
LogP2.24
Rot. Bonds5

About 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one

1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one (PubChem CID 135417047) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one
PubChem CID135417047
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one
SMILESO=C1C(/C=N/CCCN2CCCC2=O)=C(O)c2ccccc21
InChIInChI=1S/C17H18N2O3/c20-15-7-3-9-19(15)10-4-8-18-11-14-16(21)12-5-1-2-6-13(12)17(14)22/h1-2,5-6,11,21H,3-4,7-10H2/b18-11+
InChIKeyLJHCABAZMBBKGV-WOJGMQOQSA-N
XLogP2.24
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(methylamino)methylene]-1H-indene-1,3(2H)-dione
CID 135416860
2-(1-{[3-(diethylamino)propyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CID 135411339
1H-Indene-1,3(2H)-dione, 2-((ethylamino)methylene)-
CID 135416861
2-(1-{[3-(dimethylamino)propyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CID 135411296
2-[(3-Morpholin-4-ylpropylamino)methylidene]indene-1,3-dione
CID 135449222
1,3-Indandione, 2-(((2-piperidinoethyl)amino)methylene)-, hydrochloride
CID 135417379
2-(Cycloheptyliminomethyl)-3-hydroxyinden-1-one
CID 135426190
3-Hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one
CID 135417380
N-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]propanamide
CID 135408214
Acetamide, N-[(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)methyl]-
CID 135421650
2-[[3-(Cyclohexylamino)propylamino]methylidene]indene-1,3-dione
CID 135449715
N-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]heptanamide
CID 135463747

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one (CID 135417047) is 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one is O=C1C(/C=N/CCCN2CCCC2=O)=C(O)c2ccccc21.
What is the InChIKey of 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one?
The InChIKey is LJHCABAZMBBKGV-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-15-7-3-9-19(15)10-4-8-18-11-14-16(21)12-5-1-2-6-13(12)17(14)22/h1-2,5-6,11,21H,3-4,7-10H2/b18-11+.
What are the key properties of 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one?
1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one has a molecular weight of 298.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 135417047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).