1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione

C26H21NO3 — CID 165164689

IUPAC1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione
SMILESCC1(C)c2ccccc2NC12C=Cc1cc(C(=O)C(=O)c3ccccc3)ccc1O2
InChIInChI=1S/C26H21NO3/c1-25(2)20-10-6-7-11-21(20)27-26(25)15-14-18-16-19(12-13-22(18)30-26)24(29)23(28)17-8-4-3-5-9-17/h3-16,27H,1-2H3
InChIKeyHDMKYDUPRCOKGI-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.26
Rot. Bonds3

About 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione

1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione (PubChem CID 165164689) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione
PubChem CID165164689
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione
SMILESCC1(C)c2ccccc2NC12C=Cc1cc(C(=O)C(=O)c3ccccc3)ccc1O2
InChIInChI=1S/C26H21NO3/c1-25(2)20-10-6-7-11-21(20)27-26(25)15-14-18-16-19(12-13-22(18)30-26)24(29)23(28)17-8-4-3-5-9-17/h3-16,27H,1-2H3
InChIKeyHDMKYDUPRCOKGI-UHFFFAOYSA-N
XLogP5.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione (CID 165164689) is 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione is CC1(C)c2ccccc2NC12C=Cc1cc(C(=O)C(=O)c3ccccc3)ccc1O2.
What is the InChIKey of 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione?
The InChIKey is HDMKYDUPRCOKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-25(2)20-10-6-7-11-21(20)27-26(25)15-14-18-16-19(12-13-22(18)30-26)24(29)23(28)17-8-4-3-5-9-17/h3-16,27H,1-2H3.
What are the key properties of 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione?
1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione has a molecular weight of 395.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylspiro[1H-indole-2,2'-chromene]-6'-yl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 165164689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).