2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile

C24H19N3O4 — CID 171356220

IUPAC2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESCCC(C)N1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C24H19N3O4/c1-3-13(2)27-17-10-6-5-9-15(17)24(23(27)29)16(12-25)21(26)31-20-14-8-4-7-11-18(14)30-22(28)19(20)24/h4-11,13H,3,26H2,1-2H3
InChIKeyYHQDNYXLKIDQMY-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.31
Rot. Bonds2

About 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile

2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (PubChem CID 171356220) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
PubChem CID171356220
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESCCC(C)N1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C24H19N3O4/c1-3-13(2)27-17-10-6-5-9-15(17)24(23(27)29)16(12-25)21(26)31-20-14-8-4-7-11-18(14)30-22(28)19(20)24/h4-11,13H,3,26H2,1-2H3
InChIKeyYHQDNYXLKIDQMY-UHFFFAOYSA-N
XLogP3.31
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The IUPAC name of 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (CID 171356220) is 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The canonical SMILES for 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is CCC(C)N1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21.
What is the InChIKey of 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The InChIKey is YHQDNYXLKIDQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-3-13(2)27-17-10-6-5-9-15(17)24(23(27)29)16(12-25)21(26)31-20-14-8-4-7-11-18(14)30-22(28)19(20)24/h4-11,13H,3,26H2,1-2H3.
What are the key properties of 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile has a molecular weight of 413.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-1-butan-2-yl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is sourced from PubChem (CID 171356220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).