1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one

C29H35FN4O — CID 163991768

IUPAC1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCCC5)C4)C4=CC=CCC43C)c(F)c2)cn1
InChIInChI=1S/C29H35FN4O/c1-28-13-7-6-10-26(28)29(14-15-33(20-29)24-8-4-3-5-9-24)27(35)34(28)19-22-12-11-21(16-25(22)30)23-17-31-32(2)18-23/h6-7,10-12,16-18,24H,3-5,8-9,13-15,19-20H2,1-2H3
InChIKeyUBGGGFPUBNUQML-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.24
Rot. Bonds4

About 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one

1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 163991768) has the molecular formula C29H35FN4O and a molecular weight of 474.62 g/mol. Its IUPAC name is 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one
PubChem CID163991768
Molecular FormulaC29H35FN4O
Molecular Weight474.62 g/mol
Exact Mass474.28
IUPAC Name1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCCC5)C4)C4=CC=CCC43C)c(F)c2)cn1
InChIInChI=1S/C29H35FN4O/c1-28-13-7-6-10-26(28)29(14-15-33(20-29)24-8-4-3-5-9-24)27(35)34(28)19-22-12-11-21(16-25(22)30)23-17-31-32(2)18-23/h6-7,10-12,16-18,24H,3-5,8-9,13-15,19-20H2,1-2H3
InChIKeyUBGGGFPUBNUQML-UHFFFAOYSA-N
XLogP5.24
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 163893777
(3S)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 71570632
1'-acetyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571062
1'-(2,2-difluoroethyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570921
5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6H-thieno[2,3-c]pyrrol-4-one
CID 146216714
1'-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 71599959
1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1'-(oxan-3-yl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 123324330
5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 162772141
N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 54980296
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772163
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one
CID 90274758
3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 175845648

Frequently Asked Questions

What is the IUPAC name of 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one (CID 163991768) is 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one is Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCCC5)C4)C4=CC=CCC43C)c(F)c2)cn1.
What is the InChIKey of 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is UBGGGFPUBNUQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O/c1-28-13-7-6-10-26(28)29(14-15-33(20-29)24-8-4-3-5-9-24)27(35)34(28)19-22-12-11-21(16-25(22)30)23-17-31-32(2)18-23/h6-7,10-12,16-18,24H,3-5,8-9,13-15,19-20H2,1-2H3.
What are the key properties of 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one?
1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 474.62 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7a-methylspiro[7H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 163991768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).