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

C24H19N5O4 — CID 3649430

IUPACmethyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(C)cc4)c32)c2ccccc21
InChIInChI=1S/C24H19N5O4/c1-13-7-9-14(10-8-13)20-19-22(28-27-20)33-21(26)16(11-25)24(19)15-5-3-4-6-17(15)29(23(24)31)12-18(30)32-2/h3-10H,12,26H2,1-2H3,(H,27,28)
InChIKeyATHRCKKGWBOPPH-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.28
Rot. Bonds3

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

methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate (PubChem CID 3649430) 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-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
PubChem CID3649430
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC Namemethyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(C)cc4)c32)c2ccccc21
InChIInChI=1S/C24H19N5O4/c1-13-7-9-14(10-8-13)20-19-22(28-27-20)33-21(26)16(11-25)24(19)15-5-3-4-6-17(15)29(23(24)31)12-18(30)32-2/h3-10H,12,26H2,1-2H3,(H,27,28)
InChIKeyATHRCKKGWBOPPH-UHFFFAOYSA-N
XLogP2.28
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate?
The IUPAC name of methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate (CID 3649430) is methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate.
What is the SMILES notation for methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate?
The canonical SMILES for methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate is COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(C)cc4)c32)c2ccccc21.
What is the InChIKey of methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate?
The InChIKey is ATHRCKKGWBOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4/c1-13-7-9-14(10-8-13)20-19-22(28-27-20)33-21(26)16(11-25)24(19)15-5-3-4-6-17(15)29(23(24)31)12-18(30)32-2/h3-10H,12,26H2,1-2H3,(H,27,28).
What are the key properties of methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate?
methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate has a molecular weight of 441.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate is sourced from PubChem (CID 3649430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).