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

C39H26N4O2 — CID 132819654

IUPAC(3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile
SMILESN#CC1=C(N)OC(c2ccccc2)=C(C#N)[C@]12C(=O)N(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc12
InChIInChI=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
InChIKeyZLIJXUPVMSDJEY-LHEWISCISA-N
MW582.66 g/mol
LogP6.92
Rot. Bonds5

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 CID132819654
Molecular FormulaC39H26N4O2
Molecular Weight582.66 g/mol
Exact Mass582.21
IUPAC Name(3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile
SMILESN#CC1=C(N)OC(c2ccccc2)=C(C#N)[C@]12C(=O)N(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc12
InChIInChI=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
InChIKeyZLIJXUPVMSDJEY-LHEWISCISA-N
XLogP6.92
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).