methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate

C32H37ClN4O5 — CID 147048513

About methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate (PubChem CID 147048513) has the molecular formula C32H37ClN4O5 and a molecular weight of 593.12 g/mol. Its IUPAC name is methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate
• PubChem CID: 147048513
• Molecular Formula: C32H37ClN4O5
• Molecular Weight: 593.12 g/mol
• Exact Mass: 592.25
• IUPAC Name: methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)CNC(=O)C1=C(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(-c3c(C)nn(C)c3C)c2C1
• InChI: InChI=1S/C32H37ClN4O5/c1-18-13-22(14-19(2)31(18)33)42-12-8-11-24-23-9-7-10-25(30-20(3)36-37(5)21(30)4)26(23)15-27(24)32(40)35-16-28(38)34-17-29(39)41-6/h7,9-10,13-14H,8,11-12,15-17H2,1-6H3,(H,34,38)(H,35,40)
• InChIKey: BAVULFIJKRNKOJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.12
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate (CID 147048513) is methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)C1=C(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(-c3c(C)nn(C)c3C)c2C1.

What is the InChIKey of methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate?

The InChIKey is BAVULFIJKRNKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O5/c1-18-13-22(14-19(2)31(18)33)42-12-8-11-24-23-9-7-10-25(30-20(3)36-37(5)21(30)4)26(23)15-27(24)32(40)35-16-28(38)34-17-29(39)41-6/h7,9-10,13-14H,8,11-12,15-17H2,1-6H3,(H,34,38)(H,35,40).

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

methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate has a molecular weight of 593.12 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 147048513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).