sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate

C31H26NNaO3 — CID 25052618

IUPACsodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
SMILESO=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.[Na+]
InChIInChI=1S/C31H27NO3.Na/c33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;/h1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);/q;+1/p-1
InChIKeyYLBMLYFMVHJGQT-UHFFFAOYSA-M
MW483.54 g/mol
LogP2.89
Rot. Bonds9

About sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate

sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate (PubChem CID 25052618) has the molecular formula C31H26NNaO3 and a molecular weight of 483.54 g/mol. Its IUPAC name is sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
PubChem CID25052618
Molecular FormulaC31H26NNaO3
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Namesodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
SMILESO=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.[Na+]
InChIInChI=1S/C31H27NO3.Na/c33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;/h1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);/q;+1/p-1
InChIKeyYLBMLYFMVHJGQT-UHFFFAOYSA-M
XLogP2.89
TPSA54.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid
CID 59317793
3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317777
3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68522823
ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519103
3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68521097
3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317749
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-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 158650703
ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68523558
3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid
CID 68521958
ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519157
ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate
CID 59317776

Frequently Asked Questions

What is the IUPAC name of sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate?
The IUPAC name of sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate (CID 25052618) is sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate.
What is the SMILES notation for sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate?
The canonical SMILES for sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate is O=C([O-])CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate?
The InChIKey is YLBMLYFMVHJGQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27NO3.Na/c33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;/h1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate?
sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate has a molecular weight of 483.54 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate is sourced from PubChem (CID 25052618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).