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

C22H15N3O4 — CID 7348379

IUPAC(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESCCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C22H15N3O4/c1-2-25-15-9-5-4-8-13(15)22(21(25)27)14(11-23)19(24)29-18-12-7-3-6-10-16(12)28-20(26)17(18)22/h3-10H,2,24H2,1H3/t22-/m0/s1
InChIKeyDZHDSRQEWQPJSE-QFIPXVFZSA-N
MW385.38 g/mol
LogP2.53
Rot. Bonds1

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

(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (PubChem CID 7348379) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.

Molecular Properties

Compound Name(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
PubChem CID7348379
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESCCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C22H15N3O4/c1-2-25-15-9-5-4-8-13(15)22(21(25)27)14(11-23)19(24)29-18-12-7-3-6-10-16(12)28-20(26)17(18)22/h3-10H,2,24H2,1H3/t22-/m0/s1
InChIKeyDZHDSRQEWQPJSE-QFIPXVFZSA-N
XLogP2.53
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2'-amino-2,5'-dioxo-1-propylspiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41281756
(3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41281761
(3R)-2'-amino-2,5'-dioxo-1-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 1215539
tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate
CID 17273140
(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 1216359
(4S)-6-amino-1'-ethyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 942983
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
(3R)-6'-amino-1-ethyl-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 7177430
(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41009569
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
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 (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The IUPAC name of (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (CID 7348379) is (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.
What is the SMILES notation for (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The canonical SMILES for (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21.
What is the InChIKey of (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The InChIKey is DZHDSRQEWQPJSE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H15N3O4/c1-2-25-15-9-5-4-8-13(15)22(21(25)27)14(11-23)19(24)29-18-12-7-3-6-10-16(12)28-20(26)17(18)22/h3-10H,2,24H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile has a molecular weight of 385.38 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is sourced from PubChem (CID 7348379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).