ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate

C29H29NO4 — CID 59317776

IUPACethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCO)cc1
InChIInChI=1S/C29H29NO4/c1-2-33-29(32)17-10-23-9-16-28-27(20-23)24(11-8-22-6-4-3-5-7-22)21-30(28)25-12-14-26(15-13-25)34-19-18-31/h3-7,9-10,12-17,20-21,31H,2,8,11,18-19H2,1H3/b17-10+
InChIKeyLKNJIMLHIRGKOH-LICLKQGHSA-N
MW455.55 g/mol
LogP5.36
Rot. Bonds10

About ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate

ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate (PubChem CID 59317776) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate
PubChem CID59317776
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Nameethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCO)cc1
InChIInChI=1S/C29H29NO4/c1-2-33-29(32)17-10-23-9-16-28-27(20-23)24(11-8-22-6-4-3-5-7-22)21-30(28)25-12-14-26(15-13-25)34-19-18-31/h3-7,9-10,12-17,20-21,31H,2,8,11,18-19H2,1H3/b17-10+
InChIKeyLKNJIMLHIRGKOH-LICLKQGHSA-N
XLogP5.36
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid
CID 68521958
ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519103
3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317749
ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68523558
ethyl 3-(1-phenylindol-3-yl)propanoate
CID 154127482
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 25052618
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68522823
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
2-phenoxyethyl 3-(4-methylphenyl)prop-2-enoate
CID 4980924
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate (CID 59317776) is ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCO)cc1.
What is the InChIKey of ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate?
The InChIKey is LKNJIMLHIRGKOH-LICLKQGHSA-N. The full InChI is InChI=1S/C29H29NO4/c1-2-33-29(32)17-10-23-9-16-28-27(20-23)24(11-8-22-6-4-3-5-7-22)21-30(28)25-12-14-26(15-13-25)34-19-18-31/h3-7,9-10,12-17,20-21,31H,2,8,11,18-19H2,1H3/b17-10+.
What are the key properties of ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate?
ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate has a molecular weight of 455.55 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate is sourced from PubChem (CID 59317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).