(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile

C22H13N3O5 — CID 1216359

IUPAC(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESCC(=O)N1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C22H13N3O5/c1-11(26)25-15-8-4-3-7-13(15)22(21(25)28)14(10-23)19(24)30-18-12-6-2-5-9-16(12)29-20(27)17(18)22/h2-9H,24H2,1H3/t22-/m1/s1
InChIKeyHNTFXEBAPWCKKN-JOCHJYFZSA-N
MW399.36 g/mol
LogP2.06
Rot. Bonds

About (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile

(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (PubChem CID 1216359) has the molecular formula C22H13N3O5 and a molecular weight of 399.36 g/mol. Its IUPAC name is (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.

Molecular Properties

Compound Name(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
PubChem CID1216359
Molecular FormulaC22H13N3O5
Molecular Weight399.36 g/mol
Exact Mass399.09
IUPAC Name(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESCC(=O)N1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C22H13N3O5/c1-11(26)25-15-8-4-3-7-13(15)22(21(25)28)14(10-23)19(24)30-18-12-6-2-5-9-16(12)29-20(27)17(18)22/h2-9H,24H2,1H3/t22-/m1/s1
InChIKeyHNTFXEBAPWCKKN-JOCHJYFZSA-N
XLogP2.06
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 7348379
(3S)-2'-amino-2,5'-dioxo-1-propylspiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41281756
tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate
CID 17273140
(3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41281761
(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034042
(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034041
(3R)-2'-amino-2,5'-dioxo-1-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 1215539
methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 3642232
(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41009569
2'-amino-8',9'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 134834162
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133
methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
CID 1272609

Frequently Asked Questions

What is the IUPAC name of (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The IUPAC name of (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (CID 1216359) is (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.
What is the SMILES notation for (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The canonical SMILES for (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is CC(=O)N1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21.
What is the InChIKey of (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The InChIKey is HNTFXEBAPWCKKN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H13N3O5/c1-11(26)25-15-8-4-3-7-13(15)22(21(25)28)14(10-23)19(24)30-18-12-6-2-5-9-16(12)29-20(27)17(18)22/h2-9H,24H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile has a molecular weight of 399.36 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is sourced from PubChem (CID 1216359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).