1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide

C22H22N2O3 — CID 123305156

IUPAC1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide
SMILESCCN1CC(C(=O)N[C@@H]2CCc3ccc(-c4ccccc4)cc32)C(=O)C1=O
InChIInChI=1S/C22H22N2O3/c1-2-24-13-18(20(25)22(24)27)21(26)23-19-11-10-15-8-9-16(12-17(15)19)14-6-4-3-5-7-14/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,23,26)/t18?,19-/m1/s1
InChIKeyDLGVOIBKFTTWMG-MUMRKEEXSA-N
MW362.43 g/mol
LogP2.50
Rot. Bonds4

About 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide

1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide (PubChem CID 123305156) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide
PubChem CID123305156
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide
SMILESCCN1CC(C(=O)N[C@@H]2CCc3ccc(-c4ccccc4)cc32)C(=O)C1=O
InChIInChI=1S/C22H22N2O3/c1-2-24-13-18(20(25)22(24)27)21(26)23-19-11-10-15-8-9-16(12-17(15)19)14-6-4-3-5-7-14/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,23,26)/t18?,19-/m1/s1
InChIKeyDLGVOIBKFTTWMG-MUMRKEEXSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide (CID 123305156) is 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide is CCN1CC(C(=O)N[C@@H]2CCc3ccc(-c4ccccc4)cc32)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide?
The InChIKey is DLGVOIBKFTTWMG-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-24-13-18(20(25)22(24)27)21(26)23-19-11-10-15-8-9-16(12-17(15)19)14-6-4-3-5-7-14/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,23,26)/t18?,19-/m1/s1.
What are the key properties of 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide?
1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5-dioxo-N-[(1R)-6-phenyl-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123305156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).