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

C28H24N6O3 — CID 90671103

IUPAC2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3ccccc3)nn2)c2ccccc21
InChIInChI=1S/C28H24N6O3/c1-27(2)12-22(35)24-23(13-27)37-25(30)20(14-29)28(24)19-10-6-7-11-21(19)33(26(28)36)15-17-16-34(32-31-17)18-8-4-3-5-9-18/h3-11,16H,12-13,15,30H2,1-2H3
InChIKeyKKJKAIHJBYOJDV-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.42
Rot. Bonds3

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

2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (PubChem CID 90671103) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
PubChem CID90671103
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3ccccc3)nn2)c2ccccc21
InChIInChI=1S/C28H24N6O3/c1-27(2)12-22(35)24-23(13-27)37-25(30)20(14-29)28(24)19-10-6-7-11-21(19)33(26(28)36)15-17-16-34(32-31-17)18-8-4-3-5-9-18/h3-11,16H,12-13,15,30H2,1-2H3
InChIKeyKKJKAIHJBYOJDV-UHFFFAOYSA-N
XLogP3.42
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (CID 90671103) is 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]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(Cc2cn(-c3ccccc3)nn2)c2ccccc21.
What is the InChIKey of 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The InChIKey is KKJKAIHJBYOJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-27(2)12-22(35)24-23(13-27)37-25(30)20(14-29)28(24)19-10-6-7-11-21(19)33(26(28)36)15-17-16-34(32-31-17)18-8-4-3-5-9-18/h3-11,16H,12-13,15,30H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile has a molecular weight of 492.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-2',5-dioxo-1'-[(1-phenyltriazol-4-yl)methyl]spiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 90671103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).