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

C35H35ClN2O4 — CID 18947549

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

3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid (PubChem CID 18947549) has the molecular formula C35H35ClN2O4 and a molecular weight of 583.13 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
• PubChem CID: 18947549
• Molecular Formula: C35H35ClN2O4
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.23
• IUPAC Name: 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
• SMILES: CC(Cc1c(C(=O)CC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)C(=O)O
• InChI: InChI=1S/C35H35ClN2O4/c1-22(34(40)41)17-31-33(32(39)19-35(2,3)4)28-18-27(42-21-26-14-11-24-7-5-6-8-29(24)37-26)15-16-30(28)38(31)20-23-9-12-25(36)13-10-23/h5-16,18,22H,17,19-21H2,1-4H3,(H,40,41)
• InChIKey: QOYSBSWJWSZEGM-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	8.35
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-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid (CID 18947549) is 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid is CC(Cc1c(C(=O)CC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)C(=O)O.

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

The InChIKey is QOYSBSWJWSZEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O4/c1-22(34(40)41)17-31-33(32(39)19-35(2,3)4)28-18-27(42-21-26-14-11-24-7-5-6-8-29(24)37-26)15-16-30(28)38(31)20-23-9-12-25(36)13-10-23/h5-16,18,22H,17,19-21H2,1-4H3,(H,40,41).

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

3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid has a molecular weight of 583.13 g/mol, XLogP of 8.35, 10 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-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 18947549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).