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

C20H25N5O5 — CID 171322196

IUPACformic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCC[C@@H]1N(C(=O)CCc2n[nH]c(=O)[nH]2)CC[C@]12C(=O)Nc1ccccc12.O=CO
InChIInChI=1S/C19H23N5O3.CH2O2/c1-2-5-14-19(12-6-3-4-7-13(12)20-17(19)26)10-11-24(14)16(25)9-8-15-21-18(27)23-22-15;2-1-3/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,20,26)(H2,21,22,23,27);1H,(H,2,3)/t14-,19+;/m0./s1
InChIKeyGPLRKGJGIGIEFR-OWRLQCHVSA-N
MW415.45 g/mol
LogP1.02
Rot. Bonds5

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

formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 171322196) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Nameformic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID171322196
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Nameformic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCC[C@@H]1N(C(=O)CCc2n[nH]c(=O)[nH]2)CC[C@]12C(=O)Nc1ccccc12.O=CO
InChIInChI=1S/C19H23N5O3.CH2O2/c1-2-5-14-19(12-6-3-4-7-13(12)20-17(19)26)10-11-24(14)16(25)9-8-15-21-18(27)23-22-15;2-1-3/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,20,26)(H2,21,22,23,27);1H,(H,2,3)/t14-,19+;/m0./s1
InChIKeyGPLRKGJGIGIEFR-OWRLQCHVSA-N
XLogP1.02
TPSA148.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 171322196) is formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one is CCC[C@@H]1N(C(=O)CCc2n[nH]c(=O)[nH]2)CC[C@]12C(=O)Nc1ccccc12.O=CO.
What is the InChIKey of formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is GPLRKGJGIGIEFR-OWRLQCHVSA-N. The full InChI is InChI=1S/C19H23N5O3.CH2O2/c1-2-5-14-19(12-6-3-4-7-13(12)20-17(19)26)10-11-24(14)16(25)9-8-15-21-18(27)23-22-15;2-1-3/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,20,26)(H2,21,22,23,27);1H,(H,2,3)/t14-,19+;/m0./s1.
What are the key properties of formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 415.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 171322196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).