1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C21H19N5O — CID 87052035

IUPAC1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1c[nH]c2ccccc12)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H19N5O/c27-21(16-13-22-17-10-5-4-9-15(16)17)26-12-6-11-18(26)20-23-19(24-25-20)14-7-2-1-3-8-14/h1-5,7-10,13,18,22H,6,11-12H2,(H,23,24,25)
InChIKeyVMHBSMFEXPKDOG-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.93
Rot. Bonds3

About 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 87052035) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID87052035
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1c[nH]c2ccccc12)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H19N5O/c27-21(16-13-22-17-10-5-4-9-15(16)17)26-12-6-11-18(26)20-23-19(24-25-20)14-7-2-1-3-8-14/h1-5,7-10,13,18,22H,6,11-12H2,(H,23,24,25)
InChIKeyVMHBSMFEXPKDOG-UHFFFAOYSA-N
XLogP3.93
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 87052035) is 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1c[nH]c2ccccc12)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is VMHBSMFEXPKDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c27-21(16-13-22-17-10-5-4-9-15(16)17)26-12-6-11-18(26)20-23-19(24-25-20)14-7-2-1-3-8-14/h1-5,7-10,13,18,22H,6,11-12H2,(H,23,24,25).
What are the key properties of 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 357.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87052035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).