ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate

C30H33NO4 — CID 68519103

IUPACethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCCO)cc1
InChIInChI=1S/C30H33NO4/c1-2-34-30(33)18-11-24-10-17-29-28(21-24)25(12-9-23-7-4-3-5-8-23)22-31(29)26-13-15-27(16-14-26)35-20-6-19-32/h3-5,7-8,10,13-17,21-22,32H,2,6,9,11-12,18-20H2,1H3
InChIKeyHUCJPHRLPOOATN-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.67
Rot. Bonds12

About ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate

ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate (PubChem CID 68519103) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
PubChem CID68519103
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Nameethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCCO)cc1
InChIInChI=1S/C30H33NO4/c1-2-34-30(33)18-11-24-10-17-29-28(21-24)25(12-9-23-7-4-3-5-8-23)22-31(29)26-13-15-27(16-14-26)35-20-6-19-32/h3-5,7-8,10,13-17,21-22,32H,2,6,9,11-12,18-20H2,1H3
InChIKeyHUCJPHRLPOOATN-UHFFFAOYSA-N
XLogP5.67
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520734
ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate
CID 59317776
ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68523558
ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519157
3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317749
4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid
CID 59317793
sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 25052618
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-phenylindol-3-yl)propanoate
CID 154127482
3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid
CID 68521958
3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68521097

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate (CID 68519103) is ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCCO)cc1.
What is the InChIKey of ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate?
The InChIKey is HUCJPHRLPOOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-2-34-30(33)18-11-24-10-17-29-28(21-24)25(12-9-23-7-4-3-5-8-23)22-31(29)26-13-15-27(16-14-26)35-20-6-19-32/h3-5,7-8,10,13-17,21-22,32H,2,6,9,11-12,18-20H2,1H3.
What are the key properties of ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate?
ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate has a molecular weight of 471.60 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate is sourced from PubChem (CID 68519103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).