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

C25H24N4O4 — CID 3981800

IUPACmethyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C(=O)OC)=C(N)O2
InChIInChI=1S/C25H24N4O4/c1-3-9-17-19-22(28-27-17)33-21(26)20(23(30)32-2)25(19)16-12-7-8-13-18(16)29(24(25)31)14-15-10-5-4-6-11-15/h4-8,10-13H,3,9,14,26H2,1-2H3,(H,27,28)
InChIKeyHGLIYONCBSFZTF-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.93
Rot. Bonds5

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

methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (PubChem CID 3981800) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
PubChem CID3981800
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Namemethyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C(=O)OC)=C(N)O2
InChIInChI=1S/C25H24N4O4/c1-3-9-17-19-22(28-27-17)33-21(26)20(23(30)32-2)25(19)16-12-7-8-13-18(16)29(24(25)31)14-15-10-5-4-6-11-15/h4-8,10-13H,3,9,14,26H2,1-2H3,(H,27,28)
InChIKeyHGLIYONCBSFZTF-UHFFFAOYSA-N
XLogP2.93
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The IUPAC name of methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (CID 3981800) is methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The canonical SMILES for methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is CCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C(=O)OC)=C(N)O2.
What is the InChIKey of methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The InChIKey is HGLIYONCBSFZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-3-9-17-19-22(28-27-17)33-21(26)20(23(30)32-2)25(19)16-12-7-8-13-18(16)29(24(25)31)14-15-10-5-4-6-11-15/h4-8,10-13H,3,9,14,26H2,1-2H3,(H,27,28).
What are the key properties of methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
methyl 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.93, 5 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-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 3981800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).