(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one

C22H21N5O3 — CID 166615381

IUPAC(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C(CCc1n[nH]c(=O)[nH]1)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccccc1
InChIInChI=1S/C22H21N5O3/c28-18(11-10-17-24-21(30)26-25-17)27-13-12-22(19(27)14-6-2-1-3-7-14)15-8-4-5-9-16(15)23-20(22)29/h1-9,19H,10-13H2,(H,23,29)(H2,24,25,26,30)/t19-,22+/m0/s1
InChIKeyXGVFRXYNBPFGFO-SIKLNZKXSA-N
MW403.44 g/mol
LogP1.89
Rot. Bonds4

About (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166615381) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166615381
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C(CCc1n[nH]c(=O)[nH]1)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccccc1
InChIInChI=1S/C22H21N5O3/c28-18(11-10-17-24-21(30)26-25-17)27-13-12-22(19(27)14-6-2-1-3-7-14)15-8-4-5-9-16(15)23-20(22)29/h1-9,19H,10-13H2,(H,23,29)(H2,24,25,26,30)/t19-,22+/m0/s1
InChIKeyXGVFRXYNBPFGFO-SIKLNZKXSA-N
XLogP1.89
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166615381) is (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one is O=C(CCc1n[nH]c(=O)[nH]1)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccccc1.
What is the InChIKey of (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is XGVFRXYNBPFGFO-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-18(11-10-17-24-21(30)26-25-17)27-13-12-22(19(27)14-6-2-1-3-7-14)15-8-4-5-9-16(15)23-20(22)29/h1-9,19H,10-13H2,(H,23,29)(H2,24,25,26,30)/t19-,22+/m0/s1.
What are the key properties of (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 403.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166615381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).