methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate

C23H28ClN3O2 — CID 135136804

About methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate

methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate (PubChem CID 135136804) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
• PubChem CID: 135136804
• Molecular Formula: C23H28ClN3O2
• Molecular Weight: 413.95 g/mol
• Exact Mass: 413.19
• IUPAC Name: methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)C(c1ccc2c(c1)C(Cl)CC2)c1ccc2c(c1C)NNN2C
• InChI: InChI=1S/C23H28ClN3O2/c1-13-16(9-11-19-21(13)25-26-27(19)4)20(23(2,3)22(28)29-5)15-7-6-14-8-10-18(24)17(14)12-15/h6-7,9,11-12,18,20,25-26H,8,10H2,1-5H3
• InChIKey: YMUGOBGJXYKYEW-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.95
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate (CID 135136804) is methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc2c(c1)C(Cl)CC2)c1ccc2c(c1C)NNN2C.

What is the InChIKey of methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate?

The InChIKey is YMUGOBGJXYKYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-13-16(9-11-19-21(13)25-26-27(19)4)20(23(2,3)22(28)29-5)15-7-6-14-8-10-18(24)17(14)12-15/h6-7,9,11-12,18,20,25-26H,8,10H2,1-5H3.

What are the key properties of methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate?

methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate has a molecular weight of 413.95 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 135136804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).