tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate

C27H29FN4O3 — CID 71571061

IUPACtert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C27H29FN4O3/c1-26(2,3)35-25(34)31-12-11-27(17-31)21-7-5-6-8-23(21)32(24(27)33)16-19-10-9-18(13-22(19)28)20-14-29-30(4)15-20/h5-10,13-15H,11-12,16-17H2,1-4H3
InChIKeyHPVHAFZUENLNGN-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 71571061) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID71571061
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Nametert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C27H29FN4O3/c1-26(2,3)35-25(34)31-12-11-27(17-31)21-7-5-6-8-23(21)32(24(27)33)16-19-10-9-18(13-22(19)28)20-14-29-30(4)15-20/h5-10,13-15H,11-12,16-17H2,1-4H3
InChIKeyHPVHAFZUENLNGN-UHFFFAOYSA-N
XLogP4.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate (CID 71571061) is tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate is Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is HPVHAFZUENLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-26(2,3)35-25(34)31-12-11-27(17-31)21-7-5-6-8-23(21)32(24(27)33)16-19-10-9-18(13-22(19)28)20-14-29-30(4)15-20/h5-10,13-15H,11-12,16-17H2,1-4H3.
What are the key properties of tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 71571061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).