3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride

C31H29ClN2O2 — CID 68521097

IUPAC3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C31H28N2O2.ClH/c34-31(35)15-10-25-9-14-30-29(21-25)27(11-6-23-4-2-1-3-5-23)22-33(30)28-12-7-24(8-13-28)20-26-16-18-32-19-17-26;/h1-5,7-9,12-14,16-19,21-22H,6,10-11,15,20H2,(H,34,35);1H
InChIKeyCZIFTDIJHUGSOH-UHFFFAOYSA-N
MW497.04 g/mol
LogP6.84
Rot. Bonds9

About 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride

3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride (PubChem CID 68521097) has the molecular formula C31H29ClN2O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
PubChem CID68521097
Molecular FormulaC31H29ClN2O2
Molecular Weight497.04 g/mol
Exact Mass496.19
IUPAC Name3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C31H28N2O2.ClH/c34-31(35)15-10-25-9-14-30-29(21-25)27(11-6-23-4-2-1-3-5-23)22-33(30)28-12-7-24(8-13-28)20-26-16-18-32-19-17-26;/h1-5,7-9,12-14,16-19,21-22H,6,10-11,15,20H2,(H,34,35);1H
InChIKeyCZIFTDIJHUGSOH-UHFFFAOYSA-N
XLogP6.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride (CID 68521097) is 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride?
The InChIKey is CZIFTDIJHUGSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2.ClH/c34-31(35)15-10-25-9-14-30-29(21-25)27(11-6-23-4-2-1-3-5-23)22-33(30)28-12-7-24(8-13-28)20-26-16-18-32-19-17-26;/h1-5,7-9,12-14,16-19,21-22H,6,10-11,15,20H2,(H,34,35);1H.
What are the key properties of 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride?
3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride has a molecular weight of 497.04 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 68521097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).