8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]

C28H26N2O4 — CID 72537120

About 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]

8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole] (PubChem CID 72537120) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]
• PubChem CID: 72537120
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]
• SMILES: COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CC=Cc2ccccc2)c2ccccc2C1(C)C
• InChI: InChI=1S/C28H26N2O4/c1-27(2)23-13-7-8-14-24(23)29(17-9-12-20-10-5-4-6-11-20)28(27)16-15-21-18-22(30(31)32)19-25(33-3)26(21)34-28/h4-16,18-19H,17H2,1-3H3
• InChIKey: NGQGQVRVODWUKG-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 64.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]?

The IUPAC name of 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole] (CID 72537120) is 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole].

What is the SMILES notation for 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]?

The canonical SMILES for 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CC=Cc2ccccc2)c2ccccc2C1(C)C.

What is the InChIKey of 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]?

The InChIKey is NGQGQVRVODWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-27(2)23-13-7-8-14-24(23)29(17-9-12-20-10-5-4-6-11-20)28(27)16-15-21-18-22(30(31)32)19-25(33-3)26(21)34-28/h4-16,18-19H,17H2,1-3H3.

What are the key properties of 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]?

8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole] has a molecular weight of 454.53 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole] is sourced from PubChem (CID 72537120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).