2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile

C26H23N3O3 — CID 3156134

IUPAC2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H23N3O3/c1-25(2)12-20(30)22-21(13-25)32-23(28)18(14-27)26(22)17-10-6-7-11-19(17)29(24(26)31)15-16-8-4-3-5-9-16/h3-11H,12-13,15,28H2,1-2H3
InChIKeyMJGFAZSWFVENMM-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.84
Rot. Bonds2

About 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile

2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (PubChem CID 3156134) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
PubChem CID3156134
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H23N3O3/c1-25(2)12-20(30)22-21(13-25)32-23(28)18(14-27)26(22)17-10-6-7-11-19(17)29(24(26)31)15-16-8-4-3-5-9-16/h3-11H,12-13,15,28H2,1-2H3
InChIKeyMJGFAZSWFVENMM-UHFFFAOYSA-N
XLogP3.84
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (CID 3156134) is 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The InChIKey is MJGFAZSWFVENMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-25(2)12-20(30)22-21(13-25)32-23(28)18(14-27)26(22)17-10-6-7-11-19(17)29(24(26)31)15-16-8-4-3-5-9-16/h3-11H,12-13,15,28H2,1-2H3.
What are the key properties of 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile has a molecular weight of 425.49 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 3156134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).