N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide

C17H22FN3O3 — CID 110133048

IUPACN-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(Cc2[nH]c3ccc(F)cc3c2C)C[C@H]1O
InChIInChI=1S/C17H22FN3O3/c1-10-12-5-11(18)3-4-13(12)19-14(10)6-21-7-15(16(22)8-21)20-17(23)9-24-2/h3-5,15-16,19,22H,6-9H2,1-2H3,(H,20,23)/t15-,16-/m1/s1
InChIKeyRSEFZBWSWUNXLB-HZPDHXFCSA-N
MW335.38 g/mol
LogP0.92
Rot. Bonds5

About N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide

N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 110133048) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID110133048
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC NameN-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(Cc2[nH]c3ccc(F)cc3c2C)C[C@H]1O
InChIInChI=1S/C17H22FN3O3/c1-10-12-5-11(18)3-4-13(12)19-14(10)6-21-7-15(16(22)8-21)20-17(23)9-24-2/h3-5,15-16,19,22H,6-9H2,1-2H3,(H,20,23)/t15-,16-/m1/s1
InChIKeyRSEFZBWSWUNXLB-HZPDHXFCSA-N
XLogP0.92
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide (CID 110133048) is N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CN(Cc2[nH]c3ccc(F)cc3c2C)C[C@H]1O.
What is the InChIKey of N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is RSEFZBWSWUNXLB-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-10-12-5-11(18)3-4-13(12)19-14(10)6-21-7-15(16(22)8-21)20-17(23)9-24-2/h3-5,15-16,19,22H,6-9H2,1-2H3,(H,20,23)/t15-,16-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 335.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 110133048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).