ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C18H17N3O4 — CID 3156113

IUPACethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C18H17N3O4/c1-4-24-16(22)14-10(2)25-15(20)12(9-19)18(14)11-7-5-6-8-13(11)21(3)17(18)23/h5-8H,4,20H2,1-3H3
InChIKeyOPWIBGZWZQFLJU-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.46
Rot. Bonds2

About ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3156113) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID3156113
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C18H17N3O4/c1-4-24-16(22)14-10(2)25-15(20)12(9-19)18(14)11-7-5-6-8-13(11)21(3)17(18)23/h5-8H,4,20H2,1-3H3
InChIKeyOPWIBGZWZQFLJU-UHFFFAOYSA-N
XLogP1.46
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 3156113) is ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is OPWIBGZWZQFLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-4-24-16(22)14-10(2)25-15(20)12(9-19)18(14)11-7-5-6-8-13(11)21(3)17(18)23/h5-8H,4,20H2,1-3H3.
What are the key properties of ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3156113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).