1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone

C18H21N5O2 — CID 128985253

IUPAC1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)Cc2c[nH]c3c(C)cccc23)C1
InChIInChI=1S/C18H21N5O2/c1-11-4-3-5-14-12(8-19-17(11)14)6-16(24)23-9-13(25-2)7-15(23)18-20-10-21-22-18/h3-5,8,10,13,15,19H,6-7,9H2,1-2H3,(H,20,21,22)/t13-,15+/m1/s1
InChIKeyUJVAVTWTTUPYRA-HIFRSBDPSA-N
MW339.40 g/mol
LogP2.13
Rot. Bonds4

About 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone

1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone (PubChem CID 128985253) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
PubChem CID128985253
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)Cc2c[nH]c3c(C)cccc23)C1
InChIInChI=1S/C18H21N5O2/c1-11-4-3-5-14-12(8-19-17(11)14)6-16(24)23-9-13(25-2)7-15(23)18-20-10-21-22-18/h3-5,8,10,13,15,19H,6-7,9H2,1-2H3,(H,20,21,22)/t13-,15+/m1/s1
InChIKeyUJVAVTWTTUPYRA-HIFRSBDPSA-N
XLogP2.13
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 128984768
1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one
CID 128985321
2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985320
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 128990463
2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985139
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 128985149
1-benzofuran-2-yl-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985395
(2-cyclopropylquinolin-4-yl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 154737146
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 99698712
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 128985231
3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128982702
1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone
CID 154788876

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone (CID 128985253) is 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)Cc2c[nH]c3c(C)cccc23)C1.
What is the InChIKey of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone?
The InChIKey is UJVAVTWTTUPYRA-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-11-4-3-5-14-12(8-19-17(11)14)6-16(24)23-9-13(25-2)7-15(23)18-20-10-21-22-18/h3-5,8,10,13,15,19H,6-7,9H2,1-2H3,(H,20,21,22)/t13-,15+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone?
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone has a molecular weight of 339.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 128985253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).