3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride

C31H29ClN2O3 — CID 68522823

IUPAC3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C31H28N2O3.ClH/c34-31(35)17-10-24-9-16-30-29(19-24)26(11-8-23-5-2-1-3-6-23)21-33(30)27-12-14-28(15-13-27)36-22-25-7-4-18-32-20-25;/h1-7,9,12-16,18-21H,8,10-11,17,22H2,(H,34,35);1H
InChIKeyKQGDWJLRLNYHRW-UHFFFAOYSA-N
MW513.04 g/mol
LogP6.83
Rot. Bonds10

About 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride

3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride (PubChem CID 68522823) has the molecular formula C31H29ClN2O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
PubChem CID68522823
Molecular FormulaC31H29ClN2O3
Molecular Weight513.04 g/mol
Exact Mass512.19
IUPAC Name3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C31H28N2O3.ClH/c34-31(35)17-10-24-9-16-30-29(19-24)26(11-8-23-5-2-1-3-6-23)21-33(30)27-12-14-28(15-13-27)36-22-25-7-4-18-32-20-25;/h1-7,9,12-16,18-21H,8,10-11,17,22H2,(H,34,35);1H
InChIKeyKQGDWJLRLNYHRW-UHFFFAOYSA-N
XLogP6.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 158650703
3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68521097
4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid
CID 59317793
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520734
3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317777
sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 25052618
3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317749
3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523187
ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519103
3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523179
3-[4-(pyridin-3-ylmethoxy)phenyl]propanehydrazide
CID 91686906
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride (CID 68522823) is 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride?
The InChIKey is KQGDWJLRLNYHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3.ClH/c34-31(35)17-10-24-9-16-30-29(19-24)26(11-8-23-5-2-1-3-6-23)21-33(30)27-12-14-28(15-13-27)36-22-25-7-4-18-32-20-25;/h1-7,9,12-16,18-21H,8,10-11,17,22H2,(H,34,35);1H.
What are the key properties of 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride?
3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride has a molecular weight of 513.04 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 68522823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).