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

C33H32N2O2 — CID 68521728

IUPACethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccccn2)cc1
InChIInChI=1S/C33H32N2O2/c1-2-37-33(36)20-15-27-14-19-32-31(23-27)28(16-11-25-8-4-3-5-9-25)24-35(32)30-17-12-26(13-18-30)22-29-10-6-7-21-34-29/h3-10,12-14,17-19,21,23-24H,2,11,15-16,20,22H2,1H3
InChIKeyMRYRCLZGNVYHQK-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.90
Rot. Bonds10

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

ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate (PubChem CID 68521728) 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-2-ylmethyl)phenyl]indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate
PubChem CID68521728
Molecular FormulaC33H32N2O2
Molecular Weight488.63 g/mol
Exact Mass488.25
IUPAC Nameethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccccn2)cc1
InChIInChI=1S/C33H32N2O2/c1-2-37-33(36)20-15-27-14-19-32-31(23-27)28(16-11-25-8-4-3-5-9-25)24-35(32)30-17-12-26(13-18-30)22-29-10-6-7-21-34-29/h3-10,12-14,17-19,21,23-24H,2,11,15-16,20,22H2,1H3
InChIKeyMRYRCLZGNVYHQK-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-2-ylmethyl)phenyl]indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate (CID 68521728) is ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccccn2)cc1.
What is the InChIKey of ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate?
The InChIKey is MRYRCLZGNVYHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O2/c1-2-37-33(36)20-15-27-14-19-32-31(23-27)28(16-11-25-8-4-3-5-9-25)24-35(32)30-17-12-26(13-18-30)22-29-10-6-7-21-34-29/h3-10,12-14,17-19,21,23-24H,2,11,15-16,20,22H2,1H3.
What are the key properties of ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-ylmethyl)phenyl]indol-5-yl]propanoate?
ethyl 3-[3-(2-phenylethyl)-1-[4-(pyridin-2-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-2-ylmethyl)phenyl]indol-5-yl]propanoate is sourced from PubChem (CID 68521728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).