2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

C18H13N3O4 — CID 655552

IUPAC2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCc1cc2c(c(=O)o1)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C18H13N3O4/c1-9-7-13-14(16(22)24-9)18(11(8-19)15(20)25-13)10-5-3-4-6-12(10)21(2)17(18)23/h3-7H,20H2,1-2H3
InChIKeyDJTRUVVBTYLDDE-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.30
Rot. Bonds

About 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (PubChem CID 655552) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
PubChem CID655552
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCc1cc2c(c(=O)o1)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C18H13N3O4/c1-9-7-13-14(16(22)24-9)18(11(8-19)15(20)25-13)10-5-3-4-6-12(10)21(2)17(18)23/h3-7H,20H2,1-2H3
InChIKeyDJTRUVVBTYLDDE-UHFFFAOYSA-N
XLogP1.30
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The IUPAC name of 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (CID 655552) is 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The canonical SMILES for 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is Cc1cc2c(c(=O)o1)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The InChIKey is DJTRUVVBTYLDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-9-7-13-14(16(22)24-9)18(11(8-19)15(20)25-13)10-5-3-4-6-12(10)21(2)17(18)23/h3-7H,20H2,1-2H3.
What are the key properties of 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile has a molecular weight of 335.32 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 655552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).