(3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone

C28H33NO3 — CID 161374350

IUPAC(3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone
SMILESC=CCc1ccccc1CC(=O)N1[C@H](C)CC[C@H]1C.O=C1C[C@H]2Cc3ccccc3[C@H]2O1
InChIInChI=1S/C17H23NO.C11H10O2/c1-4-7-15-8-5-6-9-16(15)12-17(19)18-13(2)10-11-14(18)3;12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10/h4-6,8-9,13-14H,1,7,10-12H2,2-3H3;1-4,8,11H,5-6H2/t13-,14-;8-,11+/m11/s1
InChIKeyVQWNVKRYEQUOGD-MIKNALAPSA-N
MW431.58 g/mol
LogP5.20
Rot. Bonds4

About (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone

(3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone (PubChem CID 161374350) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone.

Molecular Properties

Compound Name(3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone
PubChem CID161374350
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone
SMILESC=CCc1ccccc1CC(=O)N1[C@H](C)CC[C@H]1C.O=C1C[C@H]2Cc3ccccc3[C@H]2O1
InChIInChI=1S/C17H23NO.C11H10O2/c1-4-7-15-8-5-6-9-16(15)12-17(19)18-13(2)10-11-14(18)3;12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10/h4-6,8-9,13-14H,1,7,10-12H2,2-3H3;1-4,8,11H,5-6H2/t13-,14-;8-,11+/m11/s1
InChIKeyVQWNVKRYEQUOGD-MIKNALAPSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone?
The IUPAC name of (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone (CID 161374350) is (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone.
What is the SMILES notation for (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone?
The canonical SMILES for (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone is C=CCc1ccccc1CC(=O)N1[C@H](C)CC[C@H]1C.O=C1C[C@H]2Cc3ccccc3[C@H]2O1.
What is the InChIKey of (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone?
The InChIKey is VQWNVKRYEQUOGD-MIKNALAPSA-N. The full InChI is InChI=1S/C17H23NO.C11H10O2/c1-4-7-15-8-5-6-9-16(15)12-17(19)18-13(2)10-11-14(18)3;12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10/h4-6,8-9,13-14H,1,7,10-12H2,2-3H3;1-4,8,11H,5-6H2/t13-,14-;8-,11+/m11/s1.
What are the key properties of (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone?
(3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone has a molecular weight of 431.58 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one;1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(2-prop-2-enylphenyl)ethanone is sourced from PubChem (CID 161374350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).