diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate

C22H24N2O6 — CID 1394847

IUPACdiethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESC=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21
InChIInChI=1S/C22H24N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(21(24)27)16(19(25)28-6-2)13(4)30-18(23)17(22)20(26)29-7-3/h5,8-11H,1,6-7,12,23H2,2-4H3/t22-/m0/s1
InChIKeyIDZBBSQBMUIUBG-QFIPXVFZSA-N
MW412.44 g/mol
LogP2.06
Rot. Bonds6

About diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate

diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 1394847) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID1394847
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namediethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESC=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21
InChIInChI=1S/C22H24N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(21(24)27)16(19(25)28-6-2)13(4)30-18(23)17(22)20(26)29-7-3/h5,8-11H,1,6-7,12,23H2,2-4H3/t22-/m0/s1
InChIKeyIDZBBSQBMUIUBG-QFIPXVFZSA-N
XLogP2.06
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O'-ethyl 3-O'-methyl (3R)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215541
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215521
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272946
diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093716
ethyl (4R)-6-amino-3-methyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1215748
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 3711505
ethyl (3R)-5'-acetyl-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1215544
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 7185202
3-O'-methyl 5-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272891

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate (CID 1394847) is diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate is C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21.
What is the InChIKey of diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is IDZBBSQBMUIUBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(21(24)27)16(19(25)28-6-2)13(4)30-18(23)17(22)20(26)29-7-3/h5,8-11H,1,6-7,12,23H2,2-4H3/t22-/m0/s1.
What are the key properties of diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 412.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 1394847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).