1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid

C41H40Cl2N2O5 — CID 170203554

About 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid

1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid (PubChem CID 170203554) has the molecular formula C41H40Cl2N2O5 and a molecular weight of 711.69 g/mol. Its IUPAC name is 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
• PubChem CID: 170203554
• Molecular Formula: C41H40Cl2N2O5
• Molecular Weight: 711.69 g/mol
• Exact Mass: 710.23
• IUPAC Name: 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(-c4cc5c(c(OC)c4)[C@H](N4CC(C(=O)O)C4)CC5)c3Cl)c2Cl)cc2c1[C@H](N1CC(C(C)=O)C1)CC2
• InChI: InChI=1S/C41H40Cl2N2O5/c1-22(46)27-18-44(19-27)33-12-10-23-14-25(16-35(49-2)37(23)33)29-6-4-8-31(39(29)42)32-9-5-7-30(40(32)43)26-15-24-11-13-34(38(24)36(17-26)50-3)45-20-28(21-45)41(47)48/h4-9,14-17,27-28,33-34H,10-13,18-21H2,1-3H3,(H,47,48)/t33-,34-/m1/s1
• InChIKey: IEFAXGAMZKIGTI-KKLWWLSJSA-N
• XLogP: 8.52
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.69
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid (CID 170203554) is 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(-c4cc5c(c(OC)c4)[C@H](N4CC(C(=O)O)C4)CC5)c3Cl)c2Cl)cc2c1[C@H](N1CC(C(C)=O)C1)CC2.

What is the InChIKey of 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?

The InChIKey is IEFAXGAMZKIGTI-KKLWWLSJSA-N. The full InChI is InChI=1S/C41H40Cl2N2O5/c1-22(46)27-18-44(19-27)33-12-10-23-14-25(16-35(49-2)37(23)33)29-6-4-8-31(39(29)42)32-9-5-7-30(40(32)43)26-15-24-11-13-34(38(24)36(17-26)50-3)45-20-28(21-45)41(47)48/h4-9,14-17,27-28,33-34H,10-13,18-21H2,1-3H3,(H,47,48)/t33-,34-/m1/s1.

What are the key properties of 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?

1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid has a molecular weight of 711.69 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 170203554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).