methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate

C21H24N4O4 — CID 166614253

IUPACmethyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cnn(C)c1
InChIInChI=1S/C21H24N4O4/c1-24-13-14(12-22-24)19-21(15-6-3-4-7-16(15)23-20(21)28)10-11-25(19)17(26)8-5-9-18(27)29-2/h3-4,6-7,12-13,19H,5,8-11H2,1-2H3,(H,23,28)
InChIKeyYRSBTHNADIKGLV-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.93
Rot. Bonds5

About methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate

methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate (PubChem CID 166614253) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate
PubChem CID166614253
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cnn(C)c1
InChIInChI=1S/C21H24N4O4/c1-24-13-14(12-22-24)19-21(15-6-3-4-7-16(15)23-20(21)28)10-11-25(19)17(26)8-5-9-18(27)29-2/h3-4,6-7,12-13,19H,5,8-11H2,1-2H3,(H,23,28)
InChIKeyYRSBTHNADIKGLV-UHFFFAOYSA-N
XLogP1.93
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate (CID 166614253) is methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cnn(C)c1.
What is the InChIKey of methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate?
The InChIKey is YRSBTHNADIKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-24-13-14(12-22-24)19-21(15-6-3-4-7-16(15)23-20(21)28)10-11-25(19)17(26)8-5-9-18(27)29-2/h3-4,6-7,12-13,19H,5,8-11H2,1-2H3,(H,23,28).
What are the key properties of methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate?
methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate has a molecular weight of 396.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate is sourced from PubChem (CID 166614253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).