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

C21H19N5O3 — CID 166613161

IUPAC1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C(Cc1n[nH]c(=O)[nH]1)N1CCC2(C(=O)Nc3ccccc32)C1c1ccccc1
InChIInChI=1S/C21H19N5O3/c27-17(12-16-23-20(29)25-24-16)26-11-10-21(18(26)13-6-2-1-3-7-13)14-8-4-5-9-15(14)22-19(21)28/h1-9,18H,10-12H2,(H,22,28)(H2,23,24,25,29)
InChIKeyCJZYZNXFFBQMPS-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.50
Rot. Bonds3

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

1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166613161) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166613161
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C(Cc1n[nH]c(=O)[nH]1)N1CCC2(C(=O)Nc3ccccc32)C1c1ccccc1
InChIInChI=1S/C21H19N5O3/c27-17(12-16-23-20(29)25-24-16)26-11-10-21(18(26)13-6-2-1-3-7-13)14-8-4-5-9-15(14)22-19(21)28/h1-9,18H,10-12H2,(H,22,28)(H2,23,24,25,29)
InChIKeyCJZYZNXFFBQMPS-UHFFFAOYSA-N
XLogP1.50
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166613161) is 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one is O=C(Cc1n[nH]c(=O)[nH]1)N1CCC2(C(=O)Nc3ccccc32)C1c1ccccc1.
What is the InChIKey of 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is CJZYZNXFFBQMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-17(12-16-23-20(29)25-24-16)26-11-10-21(18(26)13-6-2-1-3-7-13)14-8-4-5-9-15(14)22-19(21)28/h1-9,18H,10-12H2,(H,22,28)(H2,23,24,25,29).
What are the key properties of 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 389.42 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166613161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).