(3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

C25H24N2O — CID 40640423

About (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

(3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 40640423) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

• Compound Name: (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
• PubChem CID: 40640423
• Molecular Formula: C25H24N2O
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.19
• IUPAC Name: (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
• SMILES: C=CCN1C(=O)C2=C(CCCC2)[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C25H24N2O/c1-2-16-27-24(18-12-6-7-13-19(18)25(27)28)22-20-14-8-9-15-21(20)26-23(22)17-10-4-3-5-11-17/h2-5,8-11,14-15,24,26H,1,6-7,12-13,16H2/t24-/m0/s1
• InChIKey: HFDXUBFYFSKBGM-DEOSSOPVSA-N
• XLogP: 5.77
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?

The IUPAC name of (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 40640423) is (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

What is the SMILES notation for (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?

The canonical SMILES for (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is C=CCN1C(=O)C2=C(CCCC2)[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?

The InChIKey is HFDXUBFYFSKBGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24N2O/c1-2-16-27-24(18-12-6-7-13-19(18)25(27)28)22-20-14-8-9-15-21(20)26-23(22)17-10-4-3-5-11-17/h2-5,8-11,14-15,24,26H,1,6-7,12-13,16H2/t24-/m0/s1.

What are the key properties of (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?

(3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 368.48 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 40640423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).