1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]

C26H25FN2O4 — CID 70831321

IUPAC1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(CC2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H25FN2O4/c1-25(2)21-6-4-5-7-22(21)28(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(29(30)31)15-23(32-3)24(18)33-26/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyVEQHKQIDWQTQAN-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.76
Rot. Bonds4

About 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]

1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole] (PubChem CID 70831321) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole].

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
PubChem CID70831321
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(CC2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H25FN2O4/c1-25(2)21-6-4-5-7-22(21)28(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(29(30)31)15-23(32-3)24(18)33-26/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyVEQHKQIDWQTQAN-UHFFFAOYSA-N
XLogP5.76
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole] (CID 70831321) is 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole].
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(CC2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]?
The InChIKey is VEQHKQIDWQTQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-25(2)21-6-4-5-7-22(21)28(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(29(30)31)15-23(32-3)24(18)33-26/h4-11,14-15H,12-13,16H2,1-3H3.
What are the key properties of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]?
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole] has a molecular weight of 448.49 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole] is sourced from PubChem (CID 70831321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).