2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid

C19H13N3O6 — CID 3241568

IUPAC2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid
SMILESCc1cc2c(c(=O)o1)C1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C19H13N3O6/c1-9-6-13-15(17(25)27-9)19(11(7-20)16(21)28-13)10-4-2-3-5-12(10)22(18(19)26)8-14(23)24/h2-6H,8,21H2,1H3,(H,23,24)
InChIKeyPVPRKBSYYSVKMA-UHFFFAOYSA-N
MW379.33 g/mol
LogP0.75
Rot. Bonds2

About 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid

2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid (PubChem CID 3241568) has the molecular formula C19H13N3O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid
PubChem CID3241568
Molecular FormulaC19H13N3O6
Molecular Weight379.33 g/mol
Exact Mass379.08
IUPAC Name2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid
SMILESCc1cc2c(c(=O)o1)C1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C19H13N3O6/c1-9-6-13-15(17(25)27-9)19(11(7-20)16(21)28-13)10-4-2-3-5-12(10)22(18(19)26)8-14(23)24/h2-6H,8,21H2,1H3,(H,23,24)
InChIKeyPVPRKBSYYSVKMA-UHFFFAOYSA-N
XLogP0.75
TPSA146.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid?
The IUPAC name of 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid (CID 3241568) is 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid.
What is the SMILES notation for 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid?
The canonical SMILES for 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid is Cc1cc2c(c(=O)o1)C1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid?
The InChIKey is PVPRKBSYYSVKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O6/c1-9-6-13-15(17(25)27-9)19(11(7-20)16(21)28-13)10-4-2-3-5-12(10)22(18(19)26)8-14(23)24/h2-6H,8,21H2,1H3,(H,23,24).
What are the key properties of 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid?
2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid has a molecular weight of 379.33 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetic acid is sourced from PubChem (CID 3241568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).