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

C33H37Cl2N5O5 — CID 118394720

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

2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid (PubChem CID 118394720) has the molecular formula C33H37Cl2N5O5 and a molecular weight of 654.60 g/mol. Its IUPAC name is 2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid
• PubChem CID: 118394720
• Molecular Formula: C33H37Cl2N5O5
• Molecular Weight: 654.60 g/mol
• Exact Mass: 653.22
• IUPAC Name: 2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)NC3CCCN(C(=O)C(=O)O)C3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C33H37Cl2N5O5/c1-17-14-22(15-18(2)28(17)35)45-13-7-9-23-24-10-11-25(34)27(26-19(3)38-39(5)20(26)4)29(24)37-30(23)31(41)36-21-8-6-12-40(16-21)32(42)33(43)44/h10-11,14-15,21,37H,6-9,12-13,16H2,1-5H3,(H,36,41)(H,43,44)
• InChIKey: VEIQBRJMJBXJLZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 129.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid?

The IUPAC name of 2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid (CID 118394720) is 2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid.

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

The canonical SMILES for 2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid is Cc1cc(OCCCc2c(C(=O)NC3CCCN(C(=O)C(=O)O)C3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

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

The InChIKey is VEIQBRJMJBXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O5/c1-17-14-22(15-18(2)28(17)35)45-13-7-9-23-24-10-11-25(34)27(26-19(3)38-39(5)20(26)4)29(24)37-30(23)31(41)36-21-8-6-12-40(16-21)32(42)33(43)44/h10-11,14-15,21,37H,6-9,12-13,16H2,1-5H3,(H,36,41)(H,43,44).

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

2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 654.60 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 118394720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).