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

C33H32N2O2 — CID 68522688

IUPACethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C33H32N2O2/c1-2-37-33(36)17-12-27-11-16-32-31(23-27)29(13-8-25-6-4-3-5-7-25)24-35(32)30-14-9-26(10-15-30)22-28-18-20-34-21-19-28/h3-7,9-11,14-16,18-21,23-24H,2,8,12-13,17,22H2,1H3
InChIKeyUBOQYXYENVWOPR-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.90
Rot. Bonds10

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

ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate (PubChem CID 68522688) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate
PubChem CID68522688
Molecular FormulaC33H32N2O2
Molecular Weight488.63 g/mol
Exact Mass488.25
IUPAC Nameethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C33H32N2O2/c1-2-37-33(36)17-12-27-11-16-32-31(23-27)29(13-8-25-6-4-3-5-7-25)24-35(32)30-14-9-26(10-15-30)22-28-18-20-34-21-19-28/h3-7,9-11,14-16,18-21,23-24H,2,8,12-13,17,22H2,1H3
InChIKeyUBOQYXYENVWOPR-UHFFFAOYSA-N
XLogP6.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate (CID 68522688) is ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccncc2)cc1.
What is the InChIKey of ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate?
The InChIKey is UBOQYXYENVWOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O2/c1-2-37-33(36)17-12-27-11-16-32-31(23-27)29(13-8-25-6-4-3-5-7-25)24-35(32)30-14-9-26(10-15-30)22-28-18-20-34-21-19-28/h3-7,9-11,14-16,18-21,23-24H,2,8,12-13,17,22H2,1H3.
What are the key properties of ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate?
ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate has a molecular weight of 488.63 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoate is sourced from PubChem (CID 68522688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).