1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

C25H22N2O3 — CID 2753209

IUPAC1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(Cc2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C25H22N2O3/c1-24(2)21-10-6-7-11-22(21)26(17-18-8-4-3-5-9-18)25(24)15-14-19-16-20(27(28)29)12-13-23(19)30-25/h3-16H,17H2,1-2H3
InChIKeySVDIELCXLAOHIR-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.69
Rot. Bonds3

About 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 2753209) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID2753209
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(Cc2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C25H22N2O3/c1-24(2)21-10-6-7-11-22(21)26(17-18-8-4-3-5-9-18)25(24)15-14-19-16-20(27(28)29)12-13-23(19)30-25/h3-16H,17H2,1-2H3
InChIKeySVDIELCXLAOHIR-UHFFFAOYSA-N
XLogP5.69
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.69
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'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 2753209) is 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is CC1(C)c2ccccc2N(Cc2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is SVDIELCXLAOHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-24(2)21-10-6-7-11-22(21)26(17-18-8-4-3-5-9-18)25(24)15-14-19-16-20(27(28)29)12-13-23(19)30-25/h3-16H,17H2,1-2H3.
What are the key properties of 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 398.46 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 2753209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).