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

C22H20FN5O — CID 166186119

IUPAC(6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(F)cc2[nH]c(C(=O)N3CCCC3c3nc(-c4ccccc4)n[nH]3)cc12
InChIInChI=1S/C22H20FN5O/c1-13-10-15(23)11-17-16(13)12-18(24-17)22(29)28-9-5-8-19(28)21-25-20(26-27-21)14-6-3-2-4-7-14/h2-4,6-7,10-12,19,24H,5,8-9H2,1H3,(H,25,26,27)
InChIKeyKJFNWATVMJMFFT-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.38
Rot. Bonds3

About (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

(6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 166186119) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID166186119
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name(6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(F)cc2[nH]c(C(=O)N3CCCC3c3nc(-c4ccccc4)n[nH]3)cc12
InChIInChI=1S/C22H20FN5O/c1-13-10-15(23)11-17-16(13)12-18(24-17)22(29)28-9-5-8-19(28)21-25-20(26-27-21)14-6-3-2-4-7-14/h2-4,6-7,10-12,19,24H,5,8-9H2,1H3,(H,25,26,27)
InChIKeyKJFNWATVMJMFFT-UHFFFAOYSA-N
XLogP4.38
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 166186119) is (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is Cc1cc(F)cc2[nH]c(C(=O)N3CCCC3c3nc(-c4ccccc4)n[nH]3)cc12.
What is the InChIKey of (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KJFNWATVMJMFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-13-10-15(23)11-17-16(13)12-18(24-17)22(29)28-9-5-8-19(28)21-25-20(26-27-21)14-6-3-2-4-7-14/h2-4,6-7,10-12,19,24H,5,8-9H2,1H3,(H,25,26,27).
What are the key properties of (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 389.43 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4-methyl-1H-indol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166186119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).