(2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

C22H20FN5O2 — CID 166622291

IUPAC(2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C(CCn1cncn1)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O2/c23-16-7-5-15(6-8-16)20-22(17-3-1-2-4-18(17)26-21(22)30)10-12-28(20)19(29)9-11-27-14-24-13-25-27/h1-8,13-14,20H,9-12H2,(H,26,30)/t20-,22+/m0/s1
InChIKeyZTENOKNVIHFWMO-RBBKRZOGSA-N
MW405.43 g/mol
LogP2.67
Rot. Bonds4

About (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166622291) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166622291
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name(2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C(CCn1cncn1)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O2/c23-16-7-5-15(6-8-16)20-22(17-3-1-2-4-18(17)26-21(22)30)10-12-28(20)19(29)9-11-27-14-24-13-25-27/h1-8,13-14,20H,9-12H2,(H,26,30)/t20-,22+/m0/s1
InChIKeyZTENOKNVIHFWMO-RBBKRZOGSA-N
XLogP2.67
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(3-ethoxypropanoyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166617276
(2'S,3R)-1'-(2-ethyl-5-methylpyrazole-3-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612719
(2'S,3R)-1'-[4-(2-oxopyrrolidin-1-yl)butanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166621734
1'-(3-cyclopropylpropanoyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612449
N-[3-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-3-oxopropyl]acetamide
CID 166612735
(2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166613922
(2'S,3R)-2'-phenyl-1'-(2-pyrrolidin-1-ylacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612829
(2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166615956
methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate
CID 166614253
1'-(3-cyclobutylpropanoyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166623782
(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(2-pyrazol-1-ylacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166619612
(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[3-(2-methylpyrazol-3-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166618955

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166622291) is (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is O=C(CCn1cncn1)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is ZTENOKNVIHFWMO-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-16-7-5-15(6-8-16)20-22(17-3-1-2-4-18(17)26-21(22)30)10-12-28(20)19(29)9-11-27-14-24-13-25-27/h1-8,13-14,20H,9-12H2,(H,26,30)/t20-,22+/m0/s1.
What are the key properties of (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 405.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166622291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).