2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate

C23H23ClN2O6 — CID 101435752

About 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate

2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate (PubChem CID 101435752) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate.

Molecular Properties

• Compound Name: 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
• PubChem CID: 101435752
• Molecular Formula: C23H23ClN2O6
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.12
• IUPAC Name: 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
• SMILES: COc1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2CCOC(=O)CCl
• InChI: InChI=1S/C23H23ClN2O6/c1-22(2)18-13-17(30-3)5-6-19(18)25(10-11-31-21(27)14-24)23(22)9-8-15-12-16(26(28)29)4-7-20(15)32-23/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: UCPMLQQMTLGBSE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 91.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate?

The IUPAC name of 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate (CID 101435752) is 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate.

What is the SMILES notation for 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate?

The canonical SMILES for 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate is COc1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2CCOC(=O)CCl.

What is the InChIKey of 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate?

The InChIKey is UCPMLQQMTLGBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-22(2)18-13-17(30-3)5-6-19(18)25(10-11-31-21(27)14-24)23(22)9-8-15-12-16(26(28)29)4-7-20(15)32-23/h4-9,12-13H,10-11,14H2,1-3H3.

What are the key properties of 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate?

2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate has a molecular weight of 458.90 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate is sourced from PubChem (CID 101435752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).