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

C29H33FN4O — CID 71570777

IUPAC1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C29H33FN4O/c1-32-18-23(17-31-32)21-12-13-22(26(30)16-21)19-34-27-11-7-6-10-25(27)29(28(34)35)14-15-33(20-29)24-8-4-2-3-5-9-24/h6-7,10-13,16-18,24H,2-5,8-9,14-15,19-20H2,1H3
InChIKeyFQZBVAPUXRWNMC-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.44
Rot. Bonds4

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

1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 71570777) has the molecular formula C29H33FN4O and a molecular weight of 472.61 g/mol. Its IUPAC name is 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID71570777
Molecular FormulaC29H33FN4O
Molecular Weight472.61 g/mol
Exact Mass472.26
IUPAC Name1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C29H33FN4O/c1-32-18-23(17-31-32)21-12-13-22(26(30)16-21)19-34-27-11-7-6-10-25(27)29(28(34)35)14-15-33(20-29)24-8-4-2-3-5-9-24/h6-7,10-13,16-18,24H,2-5,8-9,14-15,19-20H2,1H3
InChIKeyFQZBVAPUXRWNMC-UHFFFAOYSA-N
XLogP5.44
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one (CID 71570777) is 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one is Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCCCC5)C4)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is FQZBVAPUXRWNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O/c1-32-18-23(17-31-32)21-12-13-22(26(30)16-21)19-34-27-11-7-6-10-25(27)29(28(34)35)14-15-33(20-29)24-8-4-2-3-5-9-24/h6-7,10-13,16-18,24H,2-5,8-9,14-15,19-20H2,1H3.
What are the key properties of 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 472.61 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 71570777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).