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

C24H19N3O4 — CID 41281761

IUPAC(3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESCCCCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C24H19N3O4/c1-2-3-12-27-17-10-6-5-9-15(17)24(23(27)29)16(13-25)21(26)31-20-14-8-4-7-11-18(14)30-22(28)19(20)24/h4-11H,2-3,12,26H2,1H3/t24-/m1/s1
InChIKeyCDEIMGJAGDHPRZ-XMMPIXPASA-N
MW413.43 g/mol
LogP3.31
Rot. Bonds3

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

(3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (PubChem CID 41281761) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.

Molecular Properties

Compound Name(3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
PubChem CID41281761
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name(3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESCCCCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C24H19N3O4/c1-2-3-12-27-17-10-6-5-9-15(17)24(23(27)29)16(13-25)21(26)31-20-14-8-4-7-11-18(14)30-22(28)19(20)24/h4-11H,2-3,12,26H2,1H3/t24-/m1/s1
InChIKeyCDEIMGJAGDHPRZ-XMMPIXPASA-N
XLogP3.31
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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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Related Compounds

(3S)-2'-amino-2,5'-dioxo-1-propylspiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41281756
(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 7348379
(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
(3R)-2'-amino-1-butyl-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 7353839
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133
(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41009569
methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 3642232
2'-amino-8',9'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 134834162
(4S)-6-amino-1'-ethyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 942983
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592

Frequently Asked Questions

What is the IUPAC name of (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The IUPAC name of (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (CID 41281761) is (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.
What is the SMILES notation for (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The canonical SMILES for (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is CCCCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21.
What is the InChIKey of (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The InChIKey is CDEIMGJAGDHPRZ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19N3O4/c1-2-3-12-27-17-10-6-5-9-15(17)24(23(27)29)16(13-25)21(26)31-20-14-8-4-7-11-18(14)30-22(28)19(20)24/h4-11H,2-3,12,26H2,1H3/t24-/m1/s1.
What are the key properties of (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
(3R)-2'-amino-1-butyl-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, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is sourced from PubChem (CID 41281761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).