methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate

C24H19N5O4 — CID 3245095

IUPACmethyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIInChI=1S/C24H19N5O4/c1-14-20-22(29(27-14)15-8-4-3-5-9-15)33-21(26)17(12-25)24(20)16-10-6-7-11-18(16)28(23(24)31)13-19(30)32-2/h3-11H,13,26H2,1-2H3
InChIKeyHXLJNAMOSGLKND-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.07
Rot. Bonds3

About methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate

methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate (PubChem CID 3245095) has the molecular formula C24H19N5O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate
PubChem CID3245095
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC Namemethyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIInChI=1S/C24H19N5O4/c1-14-20-22(29(27-14)15-8-4-3-5-9-15)33-21(26)17(12-25)24(20)16-10-6-7-11-18(16)28(23(24)31)13-19(30)32-2/h3-11H,13,26H2,1-2H3
InChIKeyHXLJNAMOSGLKND-UHFFFAOYSA-N
XLogP2.07
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate?
The IUPAC name of methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate (CID 3245095) is methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate.
What is the SMILES notation for methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate?
The canonical SMILES for methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate is COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21.
What is the InChIKey of methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate?
The InChIKey is HXLJNAMOSGLKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4/c1-14-20-22(29(27-14)15-8-4-3-5-9-15)33-21(26)17(12-25)24(20)16-10-6-7-11-18(16)28(23(24)31)13-19(30)32-2/h3-11H,13,26H2,1-2H3.
What are the key properties of methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate?
methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate has a molecular weight of 441.45 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6'-amino-5'-cyano-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl)acetate is sourced from PubChem (CID 3245095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).