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

C29H32N2O2 — CID 68523558

IUPACethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cccc(N(C)C)c1
InChIInChI=1S/C29H32N2O2/c1-4-33-29(32)18-15-23-14-17-28-27(19-23)24(16-13-22-9-6-5-7-10-22)21-31(28)26-12-8-11-25(20-26)30(2)3/h5-12,14,17,19-21H,4,13,15-16,18H2,1-3H3
InChIKeyDFBUOJLCABMBDV-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.98
Rot. Bonds9

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

ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate (PubChem CID 68523558) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
PubChem CID68523558
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Nameethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cccc(N(C)C)c1
InChIInChI=1S/C29H32N2O2/c1-4-33-29(32)18-15-23-14-17-28-27(19-23)24(16-13-22-9-6-5-7-10-22)21-31(28)26-12-8-11-25(20-26)30(2)3/h5-12,14,17,19-21H,4,13,15-16,18H2,1-3H3
InChIKeyDFBUOJLCABMBDV-UHFFFAOYSA-N
XLogP5.98
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519103
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
3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523179
ethyl 3-(1-phenylindol-3-yl)propanoate
CID 154127482
3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523187
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
2-[4-[2-[3-(dimethylamino)phenyl]ethyl]phenyl]acetohydrazide
CID 44539467
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68521097
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 ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate (CID 68523558) is ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cccc(N(C)C)c1.
What is the InChIKey of ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate?
The InChIKey is DFBUOJLCABMBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-4-33-29(32)18-15-23-14-17-28-27(19-23)24(16-13-22-9-6-5-7-10-22)21-31(28)26-12-8-11-25(20-26)30(2)3/h5-12,14,17,19-21H,4,13,15-16,18H2,1-3H3.
What are the key properties of ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate?
ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate has a molecular weight of 440.59 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate is sourced from PubChem (CID 68523558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).