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

C30H28ClN3O3 — CID 158650703

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

3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride (PubChem CID 158650703) has the molecular formula C30H28ClN3O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
• PubChem CID: 158650703
• Molecular Formula: C30H28ClN3O3
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.18
• IUPAC Name: 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCc1ccc2c(c1)c(CCc1ccccn1)cn2-c1ccc(OCc2ccccn2)cc1
• InChI: InChI=1S/C30H27N3O3.ClH/c34-30(35)16-8-22-7-15-29-28(19-22)23(9-10-24-5-1-3-17-31-24)20-33(29)26-11-13-27(14-12-26)36-21-25-6-2-4-18-32-25;/h1-7,11-15,17-20H,8-10,16,21H2,(H,34,35);1H
• InChIKey: PZXLIMORECIOQQ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride?

The IUPAC name of 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride (CID 158650703) is 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc2c(c1)c(CCc1ccccn1)cn2-c1ccc(OCc2ccccn2)cc1.

What is the InChIKey of 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride?

The InChIKey is PZXLIMORECIOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3.ClH/c34-30(35)16-8-22-7-15-29-28(19-22)23(9-10-24-5-1-3-17-31-24)20-33(29)26-11-13-27(14-12-26)36-21-25-6-2-4-18-32-25;/h1-7,11-15,17-20H,8-10,16,21H2,(H,34,35);1H.

What are the key properties of 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride?

3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride has a molecular weight of 514.03 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 158650703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).