1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one

C26H27FN4O2 — CID 123324330

IUPAC1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one
SMILESO=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2C12CCN(C1CCCOC1)C2
InChIInChI=1S/C26H27FN4O2/c27-23-12-18(20-13-28-29-14-20)7-8-19(23)15-31-24-6-2-1-5-22(24)26(25(31)32)9-10-30(17-26)21-4-3-11-33-16-21/h1-2,5-8,12-14,21H,3-4,9-11,15-17H2,(H,28,29)
InChIKeyDSJMHINDLROZEO-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.89
Rot. Bonds4

About 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one

1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 123324330) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID123324330
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one
SMILESO=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2C12CCN(C1CCCOC1)C2
InChIInChI=1S/C26H27FN4O2/c27-23-12-18(20-13-28-29-14-20)7-8-19(23)15-31-24-6-2-1-5-22(24)26(25(31)32)9-10-30(17-26)21-4-3-11-33-16-21/h1-2,5-8,12-14,21H,3-4,9-11,15-17H2,(H,28,29)
InChIKeyDSJMHINDLROZEO-UHFFFAOYSA-N
XLogP3.89
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one (CID 123324330) is 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one is O=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2C12CCN(C1CCCOC1)C2.
What is the InChIKey of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is DSJMHINDLROZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c27-23-12-18(20-13-28-29-14-20)7-8-19(23)15-31-24-6-2-1-5-22(24)26(25(31)32)9-10-30(17-26)21-4-3-11-33-16-21/h1-2,5-8,12-14,21H,3-4,9-11,15-17H2,(H,28,29).
What are the key properties of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one?
1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 446.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 123324330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).