(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one

C21H19N5O3 — CID 166618148

IUPAC(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H19N5O3/c1-25-20(29)23-17(24-25)18(27)26-12-11-21(16(26)13-7-3-2-4-8-13)14-9-5-6-10-15(14)22-19(21)28/h2-10,16H,11-12H2,1H3,(H,22,28)(H,23,24,29)/t16-,21+/m0/s1
InChIKeyCYLXVKAUTGSCPF-HRAATJIYSA-N
MW389.42 g/mol
LogP1.59
Rot. Bonds2

About (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166618148) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166618148
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H19N5O3/c1-25-20(29)23-17(24-25)18(27)26-12-11-21(16(26)13-7-3-2-4-8-13)14-9-5-6-10-15(14)22-19(21)28/h2-10,16H,11-12H2,1H3,(H,22,28)(H,23,24,29)/t16-,21+/m0/s1
InChIKeyCYLXVKAUTGSCPF-HRAATJIYSA-N
XLogP1.59
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166618148) is (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one is Cn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccccc2)[nH]c1=O.
What is the InChIKey of (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is CYLXVKAUTGSCPF-HRAATJIYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-25-20(29)23-17(24-25)18(27)26-12-11-21(16(26)13-7-3-2-4-8-13)14-9-5-6-10-15(14)22-19(21)28/h2-10,16H,11-12H2,1H3,(H,22,28)(H,23,24,29)/t16-,21+/m0/s1.
What are the key properties of (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 389.42 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166618148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).