1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

C25H20F2N2O3 — CID 59184984

IUPAC1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(Cc2cc(F)ccc2F)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C25H20F2N2O3/c1-24(2)20-5-3-4-6-22(20)28(15-17-13-18(26)7-9-21(17)27)25(24)12-11-16-14-19(29(30)31)8-10-23(16)32-25/h3-14H,15H2,1-2H3
InChIKeyJDWNVXNWELVWQN-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.97
Rot. Bonds3

About 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 59184984) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID59184984
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(Cc2cc(F)ccc2F)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C25H20F2N2O3/c1-24(2)20-5-3-4-6-22(20)28(15-17-13-18(26)7-9-21(17)27)25(24)12-11-16-14-19(29(30)31)8-10-23(16)32-25/h3-14H,15H2,1-2H3
InChIKeyJDWNVXNWELVWQN-UHFFFAOYSA-N
XLogP5.97
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.97
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'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 59184984) is 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is CC1(C)c2ccccc2N(Cc2cc(F)ccc2F)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is JDWNVXNWELVWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-24(2)20-5-3-4-6-22(20)28(15-17-13-18(26)7-9-21(17)27)25(24)12-11-16-14-19(29(30)31)8-10-23(16)32-25/h3-14H,15H2,1-2H3.
What are the key properties of 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 434.44 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,5-difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 59184984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).