1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

C22H23IN2O4 — CID 46209963

About 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 46209963) has the molecular formula C22H23IN2O4 and a molecular weight of 506.34 g/mol. Its IUPAC name is 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
• PubChem CID: 46209963
• Molecular Formula: C22H23IN2O4
• Molecular Weight: 506.34 g/mol
• Exact Mass: 506.07
• IUPAC Name: 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
• SMILES: COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCCI)c2ccccc2C1(C)C
• InChI: InChI=1S/C22H23IN2O4/c1-21(2)17-7-4-5-8-18(17)24(12-6-11-23)22(21)10-9-15-13-16(25(26)27)14-19(28-3)20(15)29-22/h4-5,7-10,13-14H,6,11-12H2,1-3H3
• InChIKey: VIWJHUMPQGNMGL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 64.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?

The IUPAC name of 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 46209963) is 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

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

The canonical SMILES for 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCCI)c2ccccc2C1(C)C.

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

The InChIKey is VIWJHUMPQGNMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O4/c1-21(2)17-7-4-5-8-18(17)24(12-6-11-23)22(21)10-9-15-13-16(25(26)27)14-19(28-3)20(15)29-22/h4-5,7-10,13-14H,6,11-12H2,1-3H3.

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

1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 506.34 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 46209963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).