3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid

C30H35N3O5 — CID 67593284

About 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid

3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid (PubChem CID 67593284) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid
• PubChem CID: 67593284
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid
• SMILES: CCn1c(C(CC(=O)O)c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2ccc(C#N)cc21
• InChI: InChI=1S/C30H35N3O5/c1-5-33-26-16-20(19-31)6-7-22(26)17-27(33)25(18-28(34)35)21-8-10-23(11-9-21)37-24-12-14-32(15-13-24)29(36)38-30(2,3)4/h6-11,16-17,24-25H,5,12-15,18H2,1-4H3,(H,34,35)
• InChIKey: FHOBLHMPZNYEBJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid?

The IUPAC name of 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid (CID 67593284) is 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid?

The canonical SMILES for 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid is CCn1c(C(CC(=O)O)c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2ccc(C#N)cc21.

What is the InChIKey of 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid?

The InChIKey is FHOBLHMPZNYEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-5-33-26-16-20(19-31)6-7-22(26)17-27(33)25(18-28(34)35)21-8-10-23(11-9-21)37-24-12-14-32(15-13-24)29(36)38-30(2,3)4/h6-11,16-17,24-25H,5,12-15,18H2,1-4H3,(H,34,35).

What are the key properties of 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid?

3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid has a molecular weight of 517.63 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 67593284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).