2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate

C32H37BrN2O9 — CID 143870733

About 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate

2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate (PubChem CID 143870733) has the molecular formula C32H37BrN2O9 and a molecular weight of 673.56 g/mol. Its IUPAC name is 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate
• PubChem CID: 143870733
• Molecular Formula: C32H37BrN2O9
• Molecular Weight: 673.56 g/mol
• Exact Mass: 672.17
• IUPAC Name: 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate
• SMILES: CCCC(=O)OCC(C)(COC(=O)C(C)Br)C(=O)OCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
• InChI: InChI=1S/C32H37BrN2O9/c1-6-9-27(36)42-19-31(5,20-43-28(37)21(2)33)29(38)41-17-16-34-25-11-8-7-10-24(25)30(3,4)32(34)15-14-22-18-23(35(39)40)12-13-26(22)44-32/h7-8,10-15,18,21H,6,9,16-17,19-20H2,1-5H3
• InChIKey: DYPZHJXJEGNLKD-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 134.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate?

The IUPAC name of 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate (CID 143870733) is 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate.

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

The canonical SMILES for 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate is CCCC(=O)OCC(C)(COC(=O)C(C)Br)C(=O)OCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.

What is the InChIKey of 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate?

The InChIKey is DYPZHJXJEGNLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O9/c1-6-9-27(36)42-19-31(5,20-43-28(37)21(2)33)29(38)41-17-16-34-25-11-8-7-10-24(25)30(3,4)32(34)15-14-22-18-23(35(39)40)12-13-26(22)44-32/h7-8,10-15,18,21H,6,9,16-17,19-20H2,1-5H3.

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

2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate has a molecular weight of 673.56 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate is sourced from PubChem (CID 143870733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).