benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol

C31H36N2O6 — CID 21327281

IUPACbenzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
SMILESO=C(O)c1ccccc1.OCc1cc2c(OCC(O)CN3CCC(COc4ccccc4)CC3)cccc2[nH]1
InChIInChI=1S/C24H30N2O4.C7H6O2/c27-15-19-13-22-23(25-19)7-4-8-24(22)30-17-20(28)14-26-11-9-18(10-12-26)16-29-21-5-2-1-3-6-21;8-7(9)6-4-2-1-3-5-6/h1-8,13,18,20,25,27-28H,9-12,14-17H2;1-5H,(H,8,9)
InChIKeyJQGZWACPCZQPQS-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.58
Rot. Bonds10

About benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol

benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol (PubChem CID 21327281) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Namebenzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
PubChem CID21327281
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Namebenzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
SMILESO=C(O)c1ccccc1.OCc1cc2c(OCC(O)CN3CCC(COc4ccccc4)CC3)cccc2[nH]1
InChIInChI=1S/C24H30N2O4.C7H6O2/c27-15-19-13-22-23(25-19)7-4-8-24(22)30-17-20(28)14-26-11-9-18(10-12-26)16-29-21-5-2-1-3-6-21;8-7(9)6-4-2-1-3-5-6/h1-8,13,18,20,25,27-28H,9-12,14-17H2;1-5H,(H,8,9)
InChIKeyJQGZWACPCZQPQS-UHFFFAOYSA-N
XLogP4.58
TPSA115.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indole-2-carboxylic acid
CID 21327275
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-N,N-dimethyl-1H-indole-2-carboxamide
CID 154004811
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
CID 22729075
4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one
CID 20570842
1-(9H-carbazol-4-yloxy)-3-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol;hydrochloride
CID 162308822
1-(9H-carbazol-4-yloxy)-3-[4-[(2-methoxyphenoxy)methyl]piperidin-1-yl]propan-2-ol;hydrochloride
CID 162317183
[4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 22729278
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
4-[[1-[2-hydroxy-3-(1H-indol-4-ylperoxy)propyl]piperidin-4-yl]methoxy]phenol
CID 152625181
1-[4-(ethoxymethyl)piperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 111122489
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810
4-[2-hydroxy-3-[4-[(2-methoxyphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydroindol-2-one
CID 70573175

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol?
The IUPAC name of benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol (CID 21327281) is benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol is O=C(O)c1ccccc1.OCc1cc2c(OCC(O)CN3CCC(COc4ccccc4)CC3)cccc2[nH]1.
What is the InChIKey of benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol?
The InChIKey is JQGZWACPCZQPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4.C7H6O2/c27-15-19-13-22-23(25-19)7-4-8-24(22)30-17-20(28)14-26-11-9-18(10-12-26)16-29-21-5-2-1-3-6-21;8-7(9)6-4-2-1-3-5-6/h1-8,13,18,20,25,27-28H,9-12,14-17H2;1-5H,(H,8,9).
What are the key properties of benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol?
benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol has a molecular weight of 532.64 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 21327281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).