1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C26H23FN2O3 — CID 58520565

IUPAC1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23FN2O3/c1-17-14-21(29(30)31)15-19-12-13-26(32-24(17)19)25(2,3)22-6-4-5-7-23(22)28(26)16-18-8-10-20(27)11-9-18/h4-15H,16H2,1-3H3
InChIKeyLSCFCYZPVAOMLJ-UHFFFAOYSA-N
MW430.48 g/mol
LogP6.14
Rot. Bonds3

About 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 58520565) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID58520565
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23FN2O3/c1-17-14-21(29(30)31)15-19-12-13-26(32-24(17)19)25(2,3)22-6-4-5-7-23(22)28(26)16-18-8-10-20(27)11-9-18/h4-15H,16H2,1-3H3
InChIKeyLSCFCYZPVAOMLJ-UHFFFAOYSA-N
XLogP6.14
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 58520565) is 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is Cc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is LSCFCYZPVAOMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-17-14-21(29(30)31)15-19-12-13-26(32-24(17)19)25(2,3)22-6-4-5-7-23(22)28(26)16-18-8-10-20(27)11-9-18/h4-15H,16H2,1-3H3.
What are the key properties of 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 430.48 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 58520565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).