2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

C20H21NO2 — CID 583938

IUPAC2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESO=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccccc1
InChIInChI=1S/C20H21NO2/c22-19-17-15-10-4-8-13(15)14-9-5-11-16(14)18(17)20(23)21(19)12-6-2-1-3-7-12/h1-3,6-7,15-18H,4-5,8-11H2
InChIKeyIXKILPKLNITMJR-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.70
Rot. Bonds1

About 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (PubChem CID 583938) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
PubChem CID583938
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESO=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccccc1
InChIInChI=1S/C20H21NO2/c22-19-17-15-10-4-8-13(15)14-9-5-11-16(14)18(17)20(23)21(19)12-6-2-1-3-7-12/h1-3,6-7,15-18H,4-5,8-11H2
InChIKeyIXKILPKLNITMJR-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The IUPAC name of 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (CID 583938) is 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.
What is the SMILES notation for 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The canonical SMILES for 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccccc1.
What is the InChIKey of 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The InChIKey is IXKILPKLNITMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-19-17-15-10-4-8-13(15)14-9-5-11-16(14)18(17)20(23)21(19)12-6-2-1-3-7-12/h1-3,6-7,15-18H,4-5,8-11H2.
What are the key properties of 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione has a molecular weight of 307.39 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is sourced from PubChem (CID 583938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).