(2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile

C32H25N3O5 — CID 56964882

IUPAC(2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C[C@H](c4ccc(OC)cc4)C(C#N)(C#N)[C@@]34C(=O)Nc3ccccc34)O2)cc1
InChIInChI=1S/C32H25N3O5/c1-38-21-11-7-19(8-12-21)24-15-28-29(26(36)16-27(40-28)20-9-13-22(39-2)14-10-20)32(31(24,17-33)18-34)23-5-3-4-6-25(23)35-30(32)37/h3-14,24,27H,15-16H2,1-2H3,(H,35,37)/t24-,27+,32-/m1/s1
InChIKeyAVEMBQGJKPRIRZ-YFCBNTRVSA-N
MW531.57 g/mol
LogP5.10
Rot. Bonds4

About (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile

(2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile (PubChem CID 56964882) has the molecular formula C32H25N3O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile.

Molecular Properties

Compound Name(2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
PubChem CID56964882
Molecular FormulaC32H25N3O5
Molecular Weight531.57 g/mol
Exact Mass531.18
IUPAC Name(2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C[C@H](c4ccc(OC)cc4)C(C#N)(C#N)[C@@]34C(=O)Nc3ccccc34)O2)cc1
InChIInChI=1S/C32H25N3O5/c1-38-21-11-7-19(8-12-21)24-15-28-29(26(36)16-27(40-28)20-9-13-22(39-2)14-10-20)32(31(24,17-33)18-34)23-5-3-4-6-25(23)35-30(32)37/h3-14,24,27H,15-16H2,1-2H3,(H,35,37)/t24-,27+,32-/m1/s1
InChIKeyAVEMBQGJKPRIRZ-YFCBNTRVSA-N
XLogP5.10
TPSA121.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile with MolForge

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Related Compounds

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(2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
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cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
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2'-(4-methoxyphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene]-2,10',14'-trione
CID 101495320

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile?
The IUPAC name of (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile (CID 56964882) is (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile.
What is the SMILES notation for (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile?
The canonical SMILES for (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile is COc1ccc([C@@H]2CC(=O)C3=C(C[C@H](c4ccc(OC)cc4)C(C#N)(C#N)[C@@]34C(=O)Nc3ccccc34)O2)cc1.
What is the InChIKey of (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile?
The InChIKey is AVEMBQGJKPRIRZ-YFCBNTRVSA-N. The full InChI is InChI=1S/C32H25N3O5/c1-38-21-11-7-19(8-12-21)24-15-28-29(26(36)16-27(40-28)20-9-13-22(39-2)14-10-20)32(31(24,17-33)18-34)23-5-3-4-6-25(23)35-30(32)37/h3-14,24,27H,15-16H2,1-2H3,(H,35,37)/t24-,27+,32-/m1/s1.
What are the key properties of (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile?
(2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile has a molecular weight of 531.57 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile is sourced from PubChem (CID 56964882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).