2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile

C27H25N3O3 — CID 3156563

IUPAC2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(CCc2ccccc2)c2ccccc21
InChIInChI=1S/C27H25N3O3/c1-26(2)14-21(31)23-22(15-26)33-24(29)19(16-28)27(23)18-10-6-7-11-20(18)30(25(27)32)13-12-17-8-4-3-5-9-17/h3-11H,12-15,29H2,1-2H3
InChIKeyVEQYLBHFXQKHPQ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.88
Rot. Bonds3

About 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile

2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (PubChem CID 3156563) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
PubChem CID3156563
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(CCc2ccccc2)c2ccccc21
InChIInChI=1S/C27H25N3O3/c1-26(2)14-21(31)23-22(15-26)33-24(29)19(16-28)27(23)18-10-6-7-11-20(18)30(25(27)32)13-12-17-8-4-3-5-9-17/h3-11H,12-15,29H2,1-2H3
InChIKeyVEQYLBHFXQKHPQ-UHFFFAOYSA-N
XLogP3.88
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (CID 3156563) is 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(CCc2ccccc2)c2ccccc21.
What is the InChIKey of 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The InChIKey is VEQYLBHFXQKHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-26(2)14-21(31)23-22(15-26)33-24(29)19(16-28)27(23)18-10-6-7-11-20(18)30(25(27)32)13-12-17-8-4-3-5-9-17/h3-11H,12-15,29H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile has a molecular weight of 439.52 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-2',5-dioxo-1'-(2-phenylethyl)spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 3156563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).