3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C33H33ClN2O4 — CID 68781456

About 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 68781456) has the molecular formula C33H33ClN2O4 and a molecular weight of 557.09 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 68781456
• Molecular Formula: C33H33ClN2O4
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.21
• IUPAC Name: 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCCOc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
• InChI: InChI=1S/C33H33ClN2O4/c1-4-17-39-31-27-18-26(40-21-25-14-11-23-7-5-6-8-28(23)35-25)15-16-29(27)36(20-22-9-12-24(34)13-10-22)30(31)19-33(2,3)32(37)38/h5-16,18H,4,17,19-21H2,1-3H3,(H,37,38)
• InChIKey: QNACAWJZPHZOSA-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 68781456) is 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CCCOc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.

What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is QNACAWJZPHZOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O4/c1-4-17-39-31-27-18-26(40-21-25-14-11-23-7-5-6-8-28(23)35-25)15-16-29(27)36(20-22-9-12-24(34)13-10-22)30(31)19-33(2,3)32(37)38/h5-16,18H,4,17,19-21H2,1-3H3,(H,37,38).

What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 557.09 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68781456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).