2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate

C26H23N3O5 — CID 177481033

About 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate

2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate (PubChem CID 177481033) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
• PubChem CID: 177481033
• Molecular Formula: C26H23N3O5
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.16
• IUPAC Name: 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
• SMILES: CC1(C)c2ccccc2N(CCOC(=O)c2ccncc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
• InChI: InChI=1S/C26H23N3O5/c1-25(2)21-5-3-4-6-22(21)28(15-16-33-24(30)18-10-13-27-14-11-18)26(25)12-9-19-17-20(29(31)32)7-8-23(19)34-26/h3-14,17H,15-16H2,1-2H3
• InChIKey: ULVYUYRMRKIJFS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 94.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	4.75
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 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate?

The IUPAC name of 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate (CID 177481033) is 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate.

What is the SMILES notation for 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate?

The canonical SMILES for 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate is CC1(C)c2ccccc2N(CCOC(=O)c2ccncc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2.

What is the InChIKey of 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate?

The InChIKey is ULVYUYRMRKIJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-25(2)21-5-3-4-6-22(21)28(15-16-33-24(30)18-10-13-27-14-11-18)26(25)12-9-19-17-20(29(31)32)7-8-23(19)34-26/h3-14,17H,15-16H2,1-2H3.

What are the key properties of 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate?

2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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 pyridine-4-carboxylate is sourced from PubChem (CID 177481033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).