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

C36H41ClN2O3 — CID 19767609

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

3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 19767609) has the molecular formula C36H41ClN2O3 and a molecular weight of 585.19 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 19767609
• Molecular Formula: C36H41ClN2O3
• Molecular Weight: 585.19 g/mol
• Exact Mass: 584.28
• IUPAC Name: 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCCC(C)(C)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCN3CC=Cc4ccccc43)cc12
• InChI: InChI=1S/C36H41ClN2O3/c1-6-19-35(2,3)33-29-21-28(42-24-38-20-9-11-26-10-7-8-12-30(26)38)17-18-31(29)39(23-25-13-15-27(37)16-14-25)32(33)22-36(4,5)34(40)41/h7-18,21H,6,19-20,22-24H2,1-5H3,(H,40,41)
• InChIKey: RXOLXQPESWPGNN-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.19
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 19767609) is 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CCCC(C)(C)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCN3CC=Cc4ccccc43)cc12.

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

The InChIKey is RXOLXQPESWPGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN2O3/c1-6-19-35(2,3)33-29-21-28(42-24-38-20-9-11-26-10-7-8-12-30(26)38)17-18-31(29)39(23-25-13-15-27(37)16-14-25)32(33)22-36(4,5)34(40)41/h7-18,21H,6,19-20,22-24H2,1-5H3,(H,40,41).

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

3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 585.19 g/mol, XLogP of 8.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpentan-2-yl)-5-(2H-quinolin-1-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 19767609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).