1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one

C27H27FN4O2 — CID 71571063

IUPAC1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)C5CCC5)C4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C27H27FN4O2/c1-30-15-21(14-29-30)19-9-10-20(23(28)13-19)16-32-24-8-3-2-7-22(24)27(26(32)34)11-12-31(17-27)25(33)18-5-4-6-18/h2-3,7-10,13-15,18H,4-6,11-12,16-17H2,1H3
InChIKeyXREFALVDTTWKHY-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.04
Rot. Bonds4

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

1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 71571063) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID71571063
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)C5CCC5)C4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C27H27FN4O2/c1-30-15-21(14-29-30)19-9-10-20(23(28)13-19)16-32-24-8-3-2-7-22(24)27(26(32)34)11-12-31(17-27)25(33)18-5-4-6-18/h2-3,7-10,13-15,18H,4-6,11-12,16-17H2,1H3
InChIKeyXREFALVDTTWKHY-UHFFFAOYSA-N
XLogP4.04
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one (CID 71571063) is 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one is Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)C5CCC5)C4)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is XREFALVDTTWKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-30-15-21(14-29-30)19-9-10-20(23(28)13-19)16-32-24-8-3-2-7-22(24)27(26(32)34)11-12-31(17-27)25(33)18-5-4-6-18/h2-3,7-10,13-15,18H,4-6,11-12,16-17H2,1H3.
What are the key properties of 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 458.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 71571063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).