dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C21H24N2O6 — CID 3282502

IUPACdipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1
InChIInChI=1S/C21H24N2O6/c1-10(2)27-18(24)15-12(5)29-17(22)16(19(25)28-11(3)4)21(15)13-8-6-7-9-14(13)23-20(21)26/h6-11H,22H2,1-5H3,(H,23,26)
InChIKeyVRFRLXYIQZMBOY-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.25
Rot. Bonds4

About dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3282502) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3282502
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namedipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1
InChIInChI=1S/C21H24N2O6/c1-10(2)27-18(24)15-12(5)29-17(22)16(19(25)28-11(3)4)21(15)13-8-6-7-9-14(13)23-20(21)26/h6-11H,22H2,1-5H3,(H,23,26)
InChIKeyVRFRLXYIQZMBOY-UHFFFAOYSA-N
XLogP2.25
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 3282502) is dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CC1=C(C(=O)OC(C)C)C2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1.
What is the InChIKey of dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is VRFRLXYIQZMBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-10(2)27-18(24)15-12(5)29-17(22)16(19(25)28-11(3)4)21(15)13-8-6-7-9-14(13)23-20(21)26/h6-11H,22H2,1-5H3,(H,23,26).
What are the key properties of dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3282502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).