1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C25H33N3O2 — CID 45235413

IUPAC1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESOC(COc1ccc(CNCCn2ccc3ccccc32)cc1)CN1CCCCC1
InChIInChI=1S/C25H33N3O2/c29-23(19-27-14-4-1-5-15-27)20-30-24-10-8-21(9-11-24)18-26-13-17-28-16-12-22-6-2-3-7-25(22)28/h2-3,6-12,16,23,26,29H,1,4-5,13-15,17-20H2
InChIKeyVTQVETSCBYWVKX-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.66
Rot. Bonds10

About 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 45235413) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID45235413
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESOC(COc1ccc(CNCCn2ccc3ccccc32)cc1)CN1CCCCC1
InChIInChI=1S/C25H33N3O2/c29-23(19-27-14-4-1-5-15-27)20-30-24-10-8-21(9-11-24)18-26-13-17-28-16-12-22-6-2-3-7-25(22)28/h2-3,6-12,16,23,26,29H,1,4-5,13-15,17-20H2
InChIKeyVTQVETSCBYWVKX-UHFFFAOYSA-N
XLogP3.66
TPSA49.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42241832
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
1-piperidin-1-yl-3-(4-propylphenoxy)propan-2-ol chloride
CID 21237668
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]-3-phenylpropan-1-one
CID 11417286
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349
1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45200306

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 45235413) is 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is OC(COc1ccc(CNCCn2ccc3ccccc32)cc1)CN1CCCCC1.
What is the InChIKey of 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is VTQVETSCBYWVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c29-23(19-27-14-4-1-5-15-27)20-30-24-10-8-21(9-11-24)18-26-13-17-28-16-12-22-6-2-3-7-25(22)28/h2-3,6-12,16,23,26,29H,1,4-5,13-15,17-20H2.
What are the key properties of 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 407.56 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-indol-1-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 45235413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).