(3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C13H11Cl2N5O — CID 167203189

IUPAC(3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C1Nc2cc(Cl)c(Cl)cc2[C@]12CCN(c1cn[nH]n1)C2
InChIInChI=1S/C13H11Cl2N5O/c14-8-3-7-10(4-9(8)15)17-12(21)13(7)1-2-20(6-13)11-5-16-19-18-11/h3-5H,1-2,6H2,(H,17,21)(H,16,18,19)/t13-/m1/s1
InChIKeyOQNVCAFIGBNIAW-CYBMUJFWSA-N
MW324.17 g/mol
LogP2.21
Rot. Bonds1

About (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 167203189) has the molecular formula C13H11Cl2N5O and a molecular weight of 324.17 g/mol. Its IUPAC name is (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID167203189
Molecular FormulaC13H11Cl2N5O
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name(3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C1Nc2cc(Cl)c(Cl)cc2[C@]12CCN(c1cn[nH]n1)C2
InChIInChI=1S/C13H11Cl2N5O/c14-8-3-7-10(4-9(8)15)17-12(21)13(7)1-2-20(6-13)11-5-16-19-18-11/h3-5H,1-2,6H2,(H,17,21)(H,16,18,19)/t13-/m1/s1
InChIKeyOQNVCAFIGBNIAW-CYBMUJFWSA-N
XLogP2.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 167203189) is (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is O=C1Nc2cc(Cl)c(Cl)cc2[C@]12CCN(c1cn[nH]n1)C2.
What is the InChIKey of (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is OQNVCAFIGBNIAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H11Cl2N5O/c14-8-3-7-10(4-9(8)15)17-12(21)13(7)1-2-20(6-13)11-5-16-19-18-11/h3-5H,1-2,6H2,(H,17,21)(H,16,18,19)/t13-/m1/s1.
What are the key properties of (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 324.17 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 167203189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).