(5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

C17H18FN5O2 — CID 128985110

IUPAC(5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)c2cc3cc(F)ccc3[nH]2)C1
InChIInChI=1S/C17H18FN5O2/c1-9-19-16(22-21-9)15-7-12(25-2)8-23(15)17(24)14-6-10-5-11(18)3-4-13(10)20-14/h3-6,12,15,20H,7-8H2,1-2H3,(H,19,21,22)/t12-,15+/m1/s1
InChIKeyQJXBZRRSSSZNMK-DOMZBBRYSA-N
MW343.36 g/mol
LogP2.34
Rot. Bonds3

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

(5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 128985110) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID128985110
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name(5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)c2cc3cc(F)ccc3[nH]2)C1
InChIInChI=1S/C17H18FN5O2/c1-9-19-16(22-21-9)15-7-12(25-2)8-23(15)17(24)14-6-10-5-11(18)3-4-13(10)20-14/h3-6,12,15,20H,7-8H2,1-2H3,(H,19,21,22)/t12-,15+/m1/s1
InChIKeyQJXBZRRSSSZNMK-DOMZBBRYSA-N
XLogP2.34
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (CID 128985110) is (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)c2cc3cc(F)ccc3[nH]2)C1.
What is the InChIKey of (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is QJXBZRRSSSZNMK-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-9-19-16(22-21-9)15-7-12(25-2)8-23(15)17(24)14-6-10-5-11(18)3-4-13(10)20-14/h3-6,12,15,20H,7-8H2,1-2H3,(H,19,21,22)/t12-,15+/m1/s1.
What are the key properties of (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
(5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 343.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1H-indol-2-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128985110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).