3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol

C26H34N2O3 — CID 142627622

IUPAC3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol
SMILESCCC[C@H]1CCN(C[C@H](O)COc2cccc3[nH]ccc23)C(c2cccc(O)c2)[C@H]1C
InChIInChI=1S/C26H34N2O3/c1-3-6-19-12-14-28(26(18(19)2)20-7-4-8-21(29)15-20)16-22(30)17-31-25-10-5-9-24-23(25)11-13-27-24/h4-5,7-11,13,15,18-19,22,26-27,29-30H,3,6,12,14,16-17H2,1-2H3/t18-,19-,22-,26?/m0/s1
InChIKeyJYLLBDCVAVIXIS-SSTHPQNFSA-N
MW422.57 g/mol
LogP5.11
Rot. Bonds8

About 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol

3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol (PubChem CID 142627622) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol.

Molecular Properties

Compound Name3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol
PubChem CID142627622
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol
SMILESCCC[C@H]1CCN(C[C@H](O)COc2cccc3[nH]ccc23)C(c2cccc(O)c2)[C@H]1C
InChIInChI=1S/C26H34N2O3/c1-3-6-19-12-14-28(26(18(19)2)20-7-4-8-21(29)15-20)16-22(30)17-31-25-10-5-9-24-23(25)11-13-27-24/h4-5,7-11,13,15,18-19,22,26-27,29-30H,3,6,12,14,16-17H2,1-2H3/t18-,19-,22-,26?/m0/s1
InChIKeyJYLLBDCVAVIXIS-SSTHPQNFSA-N
XLogP5.11
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol
CID 58759993
1-(1H-indol-4-yloxy)-3-[(2R,4S)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol
CID 142071984
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
(2S)-1-(1H-indol-4-yloxy)-3-[morpholin-4-yl(propyl)amino]propan-2-ol
CID 67664959
(2S)-1-(1H-indol-4-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-ol
CID 70216330
1-(1H-indol-4-yloxy)-3-[(3-methylcyclohexyl)amino]propan-2-ol
CID 22113437
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 57214508
1-(1H-indol-4-yloxy)-3-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]propan-2-ol
CID 126807342
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 21268311
1-(1H-indol-4-yloxy)-3-(4-methyltriazol-1-yl)propan-2-ol
CID 138020555
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol?
The IUPAC name of 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol (CID 142627622) is 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol.
What is the SMILES notation for 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol?
The canonical SMILES for 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol is CCC[C@H]1CCN(C[C@H](O)COc2cccc3[nH]ccc23)C(c2cccc(O)c2)[C@H]1C.
What is the InChIKey of 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol?
The InChIKey is JYLLBDCVAVIXIS-SSTHPQNFSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-3-6-19-12-14-28(26(18(19)2)20-7-4-8-21(29)15-20)16-22(30)17-31-25-10-5-9-24-23(25)11-13-27-24/h4-5,7-11,13,15,18-19,22,26-27,29-30H,3,6,12,14,16-17H2,1-2H3/t18-,19-,22-,26?/m0/s1.
What are the key properties of 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol?
3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol has a molecular weight of 422.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-3-methyl-4-propylpiperidin-2-yl]phenol is sourced from PubChem (CID 142627622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).