2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid

C32H34Cl2N4O5 — CID 158443929

About 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid

2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid (PubChem CID 158443929) has the molecular formula C32H34Cl2N4O5 and a molecular weight of 625.55 g/mol. Its IUPAC name is 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid
• PubChem CID: 158443929
• Molecular Formula: C32H34Cl2N4O5
• Molecular Weight: 625.55 g/mol
• Exact Mass: 624.19
• IUPAC Name: 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid
• SMILES: Cc1cc(OCCCC2=C(C(=O)N3CC(NC(=O)C(=O)O)C3)Cc3c2ccc(Cl)c3-c2c(C)nn(C)c2C)cc(C)c1Cl
• InChI: InChI=1S/C32H34Cl2N4O5/c1-16-11-21(12-17(2)29(16)34)43-10-6-7-22-23-8-9-26(33)28(27-18(3)36-37(5)19(27)4)24(23)13-25(22)31(40)38-14-20(15-38)35-30(39)32(41)42/h8-9,11-12,20H,6-7,10,13-15H2,1-5H3,(H,35,39)(H,41,42)
• InChIKey: HDDQKRXYIIHDSJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid (CID 158443929) is 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid is Cc1cc(OCCCC2=C(C(=O)N3CC(NC(=O)C(=O)O)C3)Cc3c2ccc(Cl)c3-c2c(C)nn(C)c2C)cc(C)c1Cl.

What is the InChIKey of 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid?

The InChIKey is HDDQKRXYIIHDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N4O5/c1-16-11-21(12-17(2)29(16)34)43-10-6-7-22-23-8-9-26(33)28(27-18(3)36-37(5)19(27)4)24(23)13-25(22)31(40)38-14-20(15-38)35-30(39)32(41)42/h8-9,11-12,20H,6-7,10,13-15H2,1-5H3,(H,35,39)(H,41,42).

What are the key properties of 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid?

2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid has a molecular weight of 625.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]azetidin-3-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 158443929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).