methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

C35H30ClN3O5 — CID 10167773

About methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 10167773) has the molecular formula C35H30ClN3O5 and a molecular weight of 608.09 g/mol. Its IUPAC name is methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 10167773
• Molecular Formula: C35H30ClN3O5
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.19
• IUPAC Name: methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)Cc1c(C2=CC(=O)NC2=O)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C35H30ClN3O5/c1-35(2,34(42)43-3)18-30-32(27-17-31(40)38-33(27)41)26-16-25(44-20-24-13-10-22-6-4-5-7-28(22)37-24)14-15-29(26)39(30)19-21-8-11-23(36)12-9-21/h4-17H,18-20H2,1-3H3,(H,38,40,41)
• InChIKey: IXPUYCJWVXJCOQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 10167773) is methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

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

The canonical SMILES for methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1c(C2=CC(=O)NC2=O)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1.

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

The InChIKey is IXPUYCJWVXJCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN3O5/c1-35(2,34(42)43-3)18-30-32(27-17-31(40)38-33(27)41)26-16-25(44-20-24-13-10-22-6-4-5-7-28(22)37-24)14-15-29(26)39(30)19-21-8-11-23(36)12-9-21/h4-17H,18-20H2,1-3H3,(H,38,40,41).

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

methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 608.09 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 10167773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).