methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate

C23H20N4O4 — CID 3880145

IUPACmethyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C(N)Oc2n[nH]c(C)c2C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C23H20N4O4/c1-13-17-20(26-25-13)31-19(24)18(21(28)30-2)23(17)15-10-6-7-11-16(15)27(22(23)29)12-14-8-4-3-5-9-14/h3-11H,12,24H2,1-2H3,(H,25,26)
InChIKeyXWMMOMUUPRHPMF-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.29
Rot. Bonds3

About methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate

methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (PubChem CID 3880145) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
PubChem CID3880145
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Namemethyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C(N)Oc2n[nH]c(C)c2C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C23H20N4O4/c1-13-17-20(26-25-13)31-19(24)18(21(28)30-2)23(17)15-10-6-7-11-16(15)27(22(23)29)12-14-8-4-3-5-9-14/h3-11H,12,24H2,1-2H3,(H,25,26)
InChIKeyXWMMOMUUPRHPMF-UHFFFAOYSA-N
XLogP2.29
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate with MolForge

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Related Compounds

methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1395745
methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 40984487
methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1397024
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
methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 3886080
methyl 6'-amino-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate
CID 3520149
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
methyl 2-amino-1'-[(3-fluorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886312
methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
CID 23475751
dimethyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3818840
2-(6-amino-5-cyano-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetamide
CID 3764269
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The IUPAC name of methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (CID 3880145) is methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The canonical SMILES for methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is COC(=O)C1=C(N)Oc2n[nH]c(C)c2C12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The InChIKey is XWMMOMUUPRHPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-13-17-20(26-25-13)31-19(24)18(21(28)30-2)23(17)15-10-6-7-11-16(15)27(22(23)29)12-14-8-4-3-5-9-14/h3-11H,12,24H2,1-2H3,(H,25,26).
What are the key properties of methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 3880145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).