ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate

C29H30N2O3 — CID 68519157

IUPACethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1NC(C)=O
InChIInChI=1S/C29H30N2O3/c1-3-34-29(33)18-15-23-14-17-27-25(19-23)24(16-13-22-9-5-4-6-10-22)20-31(27)28-12-8-7-11-26(28)30-21(2)32/h4-12,14,17,19-20H,3,13,15-16,18H2,1-2H3,(H,30,32)
InChIKeyLOWREMQPDJADDV-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.87
Rot. Bonds9

About ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate

ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate (PubChem CID 68519157) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
PubChem CID68519157
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Nameethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1NC(C)=O
InChIInChI=1S/C29H30N2O3/c1-3-34-29(33)18-15-23-14-17-27-25(19-23)24(16-13-22-9-5-4-6-10-22)20-31(27)28-12-8-7-11-26(28)30-21(2)32/h4-12,14,17,19-20H,3,13,15-16,18H2,1-2H3,(H,30,32)
InChIKeyLOWREMQPDJADDV-UHFFFAOYSA-N
XLogP5.87
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68523558
ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519103
ethyl 3-(1-phenylindol-3-yl)propanoate
CID 154127482
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
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 25052618
ethyl (E)-3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]prop-2-enoate
CID 59317776
3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523179
ethyl 3-phenylpropanoate;propanal
CID 90891703
3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68521097
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate (CID 68519157) is ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1NC(C)=O.
What is the InChIKey of ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate?
The InChIKey is LOWREMQPDJADDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-3-34-29(33)18-15-23-14-17-27-25(19-23)24(16-13-22-9-5-4-6-10-22)20-31(27)28-12-8-7-11-26(28)30-21(2)32/h4-12,14,17,19-20H,3,13,15-16,18H2,1-2H3,(H,30,32).
What are the key properties of ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate?
ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate has a molecular weight of 454.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2-acetamidophenyl)-3-(2-phenylethyl)indol-5-yl]propanoate is sourced from PubChem (CID 68519157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).