(3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile

C39H26N4O2 — CID 132819654

About (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile

(3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile (PubChem CID 132819654) has the molecular formula C39H26N4O2 and a molecular weight of 582.66 g/mol. Its IUPAC name is (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile.

Molecular Properties

• Compound Name: (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile
• PubChem CID: 132819654
• Molecular Formula: C39H26N4O2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.21
• IUPAC Name: (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile
• SMILES: N#CC1=C(N)OC(c2ccccc2)=C(C#N)[C@]12C(=O)N(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc12
• InChI: InChI=1S/C39H26N4O2/c40-25-32-35(27-15-5-1-6-16-27)45-36(42)33(26-41)38(32)31-23-13-14-24-34(31)43(37(38)44)39(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24H,42H2/t38-/m0/s1
• InChIKey: ZLIJXUPVMSDJEY-LHEWISCISA-N
• XLogP: 6.92
• TPSA: 103.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile?

The IUPAC name of (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile (CID 132819654) is (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile.

What is the SMILES notation for (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile?

The canonical SMILES for (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile is N#CC1=C(N)OC(c2ccccc2)=C(C#N)[C@]12C(=O)N(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc12.

What is the InChIKey of (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile?

The InChIKey is ZLIJXUPVMSDJEY-LHEWISCISA-N. The full InChI is InChI=1S/C39H26N4O2/c40-25-32-35(27-15-5-1-6-16-27)45-36(42)33(26-41)38(32)31-23-13-14-24-34(31)43(37(38)44)39(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24H,42H2/t38-/m0/s1.

What are the key properties of (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile?

(3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile has a molecular weight of 582.66 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile is sourced from PubChem (CID 132819654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).