(10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione

C21H23N3O3 — CID 139588785

IUPAC(10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione
SMILESCC(C)[C@@H]1CC2(/C=C3/Nc4ccccc4C3=O)NC(=O)C13CCCN3C2=O
InChIInChI=1S/C21H23N3O3/c1-12(2)14-10-20(11-16-17(25)13-6-3-4-7-15(13)22-16)19(27)24-9-5-8-21(14,24)18(26)23-20/h3-4,6-7,11-12,14,22H,5,8-10H2,1-2H3,(H,23,26)/b16-11+/t14-,20?,21?/m0/s1
InChIKeyVUYPQWOUMOQTJW-PBPZTOGNSA-N
MW365.43 g/mol
LogP2.08
Rot. Bonds2

About (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione

(10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione (PubChem CID 139588785) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione.

Molecular Properties

Compound Name(10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione
PubChem CID139588785
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione
SMILESCC(C)[C@@H]1CC2(/C=C3/Nc4ccccc4C3=O)NC(=O)C13CCCN3C2=O
InChIInChI=1S/C21H23N3O3/c1-12(2)14-10-20(11-16-17(25)13-6-3-4-7-15(13)22-16)19(27)24-9-5-8-21(14,24)18(26)23-20/h3-4,6-7,11-12,14,22H,5,8-10H2,1-2H3,(H,23,26)/b16-11+/t14-,20?,21?/m0/s1
InChIKeyVUYPQWOUMOQTJW-PBPZTOGNSA-N
XLogP2.08
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione 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 (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione?
The IUPAC name of (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione (CID 139588785) is (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione.
What is the SMILES notation for (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione?
The canonical SMILES for (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione is CC(C)[C@@H]1CC2(/C=C3/Nc4ccccc4C3=O)NC(=O)C13CCCN3C2=O.
What is the InChIKey of (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione?
The InChIKey is VUYPQWOUMOQTJW-PBPZTOGNSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-12(2)14-10-20(11-16-17(25)13-6-3-4-7-15(13)22-16)19(27)24-9-5-8-21(14,24)18(26)23-20/h3-4,6-7,11-12,14,22H,5,8-10H2,1-2H3,(H,23,26)/b16-11+/t14-,20?,21?/m0/s1.
What are the key properties of (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione?
(10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione has a molecular weight of 365.43 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-7-[(E)-(3-oxo-1H-indol-2-ylidene)methyl]-10-propan-2-yl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione is sourced from PubChem (CID 139588785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).