(5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone

C26H26FN3O3 — CID 124989278

IUPAC(5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)o2)c1
InChIInChI=1S/C26H26FN3O3/c1-16-22-13-19(27)8-9-23(22)29-24(16)26(31)30-10-4-6-18(15-30)25-28-14-21(33-25)12-17-5-3-7-20(11-17)32-2/h3,5,7-9,11,13-14,18,29H,4,6,10,12,15H2,1-2H3/t18-/m1/s1
InChIKeyOTFRHQAGUALLBO-GOSISDBHSA-N
MW447.51 g/mol
LogP5.22
Rot. Bonds5

About (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone

(5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone (PubChem CID 124989278) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
PubChem CID124989278
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)o2)c1
InChIInChI=1S/C26H26FN3O3/c1-16-22-13-19(27)8-9-23(22)29-24(16)26(31)30-10-4-6-18(15-30)25-28-14-21(33-25)12-17-5-3-7-20(11-17)32-2/h3,5,7-9,11,13-14,18,29H,4,6,10,12,15H2,1-2H3/t18-/m1/s1
InChIKeyOTFRHQAGUALLBO-GOSISDBHSA-N
XLogP5.22
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)-1-[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 124960666
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 129457126
[3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 110119656
[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124949968
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 124988376
2-(2,4-difluorophenoxy)-1-[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 124947189
[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 124995619
[(3S)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 124950186
[3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110099337
[3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 110120019
2-(2,6-dimethoxyphenoxy)-1-[3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 132779828
[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 125022735

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone (CID 124989278) is (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone is COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)o2)c1.
What is the InChIKey of (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is OTFRHQAGUALLBO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-16-22-13-19(27)8-9-23(22)29-24(16)26(31)30-10-4-6-18(15-30)25-28-14-21(33-25)12-17-5-3-7-20(11-17)32-2/h3,5,7-9,11,13-14,18,29H,4,6,10,12,15H2,1-2H3/t18-/m1/s1.
What are the key properties of (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
(5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 447.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1H-indol-2-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 124989278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).