ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

C20H19N3O6 — CID 644765

IUPACethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C20H19N3O6/c1-3-27-15(24)9-14-16(18(25)28-4-2)20(12(10-21)17(22)29-14)11-7-5-6-8-13(11)23-19(20)26/h5-8H,3-4,9,22H2,1-2H3,(H,23,26)
InChIKeyFCECMAGIOWWGOO-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.37
Rot. Bonds5

About ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 644765) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID644765
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Nameethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C20H19N3O6/c1-3-27-15(24)9-14-16(18(25)28-4-2)20(12(10-21)17(22)29-14)11-7-5-6-8-13(11)23-19(20)26/h5-8H,3-4,9,22H2,1-2H3,(H,23,26)
InChIKeyFCECMAGIOWWGOO-UHFFFAOYSA-N
XLogP1.37
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate with MolForge

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Related Compounds

5'-Allyl 3'-ethyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3242178
Methyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2860638
ethyl 2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 4305752
Ethyl 2'-amino-3'-cyano-2-oxo-6'-propylspiro[indoline-3,4'-pyran]-5'-carboxylate
CID 2841243
Ethyl 2-amino-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
CID 2860287
methyl 2'-amino-7'-methyl-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate
CID 2961860
Isopropyl 5'-acetyl-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2961861
Benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynyl-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3242793
Prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 660415
(S)-butyl 2-amino-2',5-dioxo-5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-3-carboxylate
CID 661495
diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 661668
Methyl 2'-amino-3'-cyano-6'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate
CID 667317

Frequently Asked Questions

What is the IUPAC name of ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 644765) is ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is FCECMAGIOWWGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-3-27-15(24)9-14-16(18(25)28-4-2)20(12(10-21)17(22)29-14)11-7-5-6-8-13(11)23-19(20)26/h5-8H,3-4,9,22H2,1-2H3,(H,23,26).
What are the key properties of ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 644765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).