3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate

C21H26N2O2 — CID 44522742

IUPAC3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate
SMILESO.Oc1cccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)c1
InChIInChI=1S/C21H24N2O.H2O/c24-19-7-3-5-16(13-19)18-6-4-11-23(15-18)12-10-17-14-22-21-9-2-1-8-20(17)21;/h1-3,5,7-9,13-14,18,22,24H,4,6,10-12,15H2;1H2
InChIKeyBIJSDIWRTFPDTR-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.47
Rot. Bonds4

About 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate

3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate (PubChem CID 44522742) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate.

Molecular Properties

Compound Name3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate
PubChem CID44522742
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate
SMILESO.Oc1cccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)c1
InChIInChI=1S/C21H24N2O.H2O/c24-19-7-3-5-16(13-19)18-6-4-11-23(15-18)12-10-17-14-22-21-9-2-1-8-20(17)21;/h1-3,5,7-9,13-14,18,22,24H,4,6,10-12,15H2;1H2
InChIKeyBIJSDIWRTFPDTR-UHFFFAOYSA-N
XLogP3.47
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate?
The IUPAC name of 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate (CID 44522742) is 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate.
What is the SMILES notation for 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate?
The canonical SMILES for 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate is O.Oc1cccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)c1.
What is the InChIKey of 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate?
The InChIKey is BIJSDIWRTFPDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O.H2O/c24-19-7-3-5-16(13-19)18-6-4-11-23(15-18)12-10-17-14-22-21-9-2-1-8-20(17)21;/h1-3,5,7-9,13-14,18,22,24H,4,6,10-12,15H2;1H2.
What are the key properties of 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate?
3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate has a molecular weight of 338.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]phenol;hydrate is sourced from PubChem (CID 44522742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).