methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate

C28H26N2O6 — CID 59184974

About methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate

methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate (PubChem CID 59184974) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
• PubChem CID: 59184974
• Molecular Formula: C28H26N2O6
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.18
• IUPAC Name: methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2c3ccccc3C(C)(C)C23C=Cc2cc([N+](=O)[O-])cc(OC)c2O3)cc1
• InChI: InChI=1S/C28H26N2O6/c1-27(2)22-7-5-6-8-23(22)29(17-18-9-11-19(12-10-18)26(31)35-4)28(27)14-13-20-15-21(30(32)33)16-24(34-3)25(20)36-28/h5-16H,17H2,1-4H3
• InChIKey: HTCCAOCTUALSLG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 91.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate?

The IUPAC name of methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate (CID 59184974) is methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate.

What is the SMILES notation for methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate?

The canonical SMILES for methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate is COC(=O)c1ccc(CN2c3ccccc3C(C)(C)C23C=Cc2cc([N+](=O)[O-])cc(OC)c2O3)cc1.

What is the InChIKey of methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate?

The InChIKey is HTCCAOCTUALSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-27(2)22-7-5-6-8-23(22)29(17-18-9-11-19(12-10-18)26(31)35-4)28(27)14-13-20-15-21(30(32)33)16-24(34-3)25(20)36-28/h5-16H,17H2,1-4H3.

What are the key properties of methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate?

methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate has a molecular weight of 486.52 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate is sourced from PubChem (CID 59184974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).