methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate

C24H19N5O4 — CID 654660

IUPACmethyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate
SMILESCOC(=O)Cc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H19N5O4/c1-32-19(30)11-17-20-22(28-27-17)33-21(26)16(12-25)24(20)15-9-5-6-10-18(15)29(23(24)31)13-14-7-3-2-4-8-14/h2-10H,11,13,26H2,1H3,(H,27,28)
InChIKeyKCRVMUUDPMVTGY-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate

methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate (PubChem CID 654660) has the molecular formula C24H19N5O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate
PubChem CID654660
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC Namemethyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate
SMILESCOC(=O)Cc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H19N5O4/c1-32-19(30)11-17-20-22(28-27-17)33-21(26)16(12-25)24(20)15-9-5-6-10-18(15)29(23(24)31)13-14-7-3-2-4-8-14/h2-10H,11,13,26H2,1H3,(H,27,28)
InChIKeyKCRVMUUDPMVTGY-UHFFFAOYSA-N
XLogP2.04
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate?
The IUPAC name of methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate (CID 654660) is methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate?
The canonical SMILES for methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate is COC(=O)Cc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate?
The InChIKey is KCRVMUUDPMVTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4/c1-32-19(30)11-17-20-22(28-27-17)33-21(26)16(12-25)24(20)15-9-5-6-10-18(15)29(23(24)31)13-14-7-3-2-4-8-14/h2-10H,11,13,26H2,1H3,(H,27,28).
What are the key properties of methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate?
methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate has a molecular weight of 441.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-1'-benzyl-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl)acetate is sourced from PubChem (CID 654660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).