(3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile

C29H19N3O2 — CID 102142441

IUPAC(3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccccc2)c2cc(-c3ccccc3)oc2C[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H19N3O2/c30-17-28(18-31)26(20-11-5-2-6-12-20)21-15-24(19-9-3-1-4-10-19)34-25(21)16-29(28)22-13-7-8-14-23(22)32-27(29)33/h1-15,26H,16H2,(H,32,33)/t26-,29-/m1/s1
InChIKeyDZAUTJGURLWSIJ-GGXMVOPNSA-N
MW441.49 g/mol
LogP5.56
Rot. Bonds2

About (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile

(3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile (PubChem CID 102142441) has the molecular formula C29H19N3O2 and a molecular weight of 441.49 g/mol. Its IUPAC name is (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile.

Molecular Properties

Compound Name(3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile
PubChem CID102142441
Molecular FormulaC29H19N3O2
Molecular Weight441.49 g/mol
Exact Mass441.15
IUPAC Name(3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccccc2)c2cc(-c3ccccc3)oc2C[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H19N3O2/c30-17-28(18-31)26(20-11-5-2-6-12-20)21-15-24(19-9-3-1-4-10-19)34-25(21)16-29(28)22-13-7-8-14-23(22)32-27(29)33/h1-15,26H,16H2,(H,32,33)/t26-,29-/m1/s1
InChIKeyDZAUTJGURLWSIJ-GGXMVOPNSA-N
XLogP5.56
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile?
The IUPAC name of (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile (CID 102142441) is (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile.
What is the SMILES notation for (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile?
The canonical SMILES for (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile is N#CC1(C#N)[C@H](c2ccccc2)c2cc(-c3ccccc3)oc2C[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile?
The InChIKey is DZAUTJGURLWSIJ-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H19N3O2/c30-17-28(18-31)26(20-11-5-2-6-12-20)21-15-24(19-9-3-1-4-10-19)34-25(21)16-29(28)22-13-7-8-14-23(22)32-27(29)33/h1-15,26H,16H2,(H,32,33)/t26-,29-/m1/s1.
What are the key properties of (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile?
(3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile has a molecular weight of 441.49 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile is sourced from PubChem (CID 102142441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).