2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile

C20H10IN3O3 — CID 171352200

IUPAC2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc32)C12C(=O)Nc1ccc(I)cc12
InChIInChI=1S/C20H10IN3O3/c21-9-5-6-14-12(7-9)20(19(26)24-14)13(8-22)18(23)27-17-11-4-2-1-3-10(11)16(25)15(17)20/h1-7H,23H2,(H,24,26)
InChIKeyDWRXEPNIWGEHPQ-UHFFFAOYSA-N
MW467.22 g/mol
LogP2.81
Rot. Bonds

About 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile

2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile (PubChem CID 171352200) has the molecular formula C20H10IN3O3 and a molecular weight of 467.22 g/mol. Its IUPAC name is 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile
PubChem CID171352200
Molecular FormulaC20H10IN3O3
Molecular Weight467.22 g/mol
Exact Mass466.98
IUPAC Name2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc32)C12C(=O)Nc1ccc(I)cc12
InChIInChI=1S/C20H10IN3O3/c21-9-5-6-14-12(7-9)20(19(26)24-14)13(8-22)18(23)27-17-11-4-2-1-3-10(11)16(25)15(17)20/h1-7H,23H2,(H,24,26)
InChIKeyDWRXEPNIWGEHPQ-UHFFFAOYSA-N
XLogP2.81
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile?
The IUPAC name of 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile (CID 171352200) is 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile?
The canonical SMILES for 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile is N#CC1=C(N)OC2=C(C(=O)c3ccccc32)C12C(=O)Nc1ccc(I)cc12.
What is the InChIKey of 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile?
The InChIKey is DWRXEPNIWGEHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10IN3O3/c21-9-5-6-14-12(7-9)20(19(26)24-14)13(8-22)18(23)27-17-11-4-2-1-3-10(11)16(25)15(17)20/h1-7H,23H2,(H,24,26).
What are the key properties of 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile?
2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile has a molecular weight of 467.22 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-5-iodo-2,5'-dioxospiro[1H-indole-3,4'-indeno[1,2-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 171352200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).