3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid

C33H34Cl2N2O3S — CID 15199512

About 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 15199512) has the molecular formula C33H34Cl2N2O3S and a molecular weight of 609.62 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 15199512
• Molecular Formula: C33H34Cl2N2O3S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 608.17
• IUPAC Name: 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4scc(Cl)c4n3)cc12
• InChI: InChI=1S/C33H34Cl2N2O3S/c1-32(2,3)15-25-24-14-23(40-18-22-10-13-29-30(36-22)26(35)19-41-29)11-12-27(24)37(17-20-6-8-21(34)9-7-20)28(25)16-33(4,5)31(38)39/h6-14,19H,15-18H2,1-5H3,(H,38,39)
• InChIKey: WEIFZNXMSYZQNQ-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid (CID 15199512) is 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4scc(Cl)c4n3)cc12.

What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is WEIFZNXMSYZQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N2O3S/c1-32(2,3)15-25-24-14-23(40-18-22-10-13-29-30(36-22)26(35)19-41-29)11-12-27(24)37(17-20-6-8-21(34)9-7-20)28(25)16-33(4,5)31(38)39/h6-14,19H,15-18H2,1-5H3,(H,38,39).

What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[1-[(4-chlorophenyl)methyl]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 609.62 g/mol, XLogP of 9.43, 9 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]-5-[(3-chlorothieno[3,2-b]pyridin-5-yl)methoxy]-3-(2,2-dimethylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 15199512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).