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

C22H23IN2O4 — CID 46209963

IUPAC1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCCI)c2ccccc2C1(C)C
InChIInChI=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
InChIKeyVIWJHUMPQGNMGL-UHFFFAOYSA-N
MW506.34 g/mol
LogP5.33
Rot. Bonds5

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 Name1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID46209963
Molecular FormulaC22H23IN2O4
Molecular Weight506.34 g/mol
Exact Mass506.07
IUPAC Name1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCCI)c2ccccc2C1(C)C
InChIInChI=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
InChIKeyVIWJHUMPQGNMGL-UHFFFAOYSA-N
XLogP5.33
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.34
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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).