1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione

C17H13NO2 — CID 135028802

IUPAC1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
SMILESCc1cccc2[nH]cc(C(=O)C(=O)c3ccccc3)c12
InChIInChI=1S/C17H13NO2/c1-11-6-5-9-14-15(11)13(10-18-14)17(20)16(19)12-7-3-2-4-8-12/h2-10,18H,1H3
InChIKeyVAAWSVKXOHTVMN-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.54
Rot. Bonds3

About 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione

1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione (PubChem CID 135028802) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
PubChem CID135028802
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
SMILESCc1cccc2[nH]cc(C(=O)C(=O)c3ccccc3)c12
InChIInChI=1S/C17H13NO2/c1-11-6-5-9-14-15(11)13(10-18-14)17(20)16(19)12-7-3-2-4-8-12/h2-10,18H,1H3
InChIKeyVAAWSVKXOHTVMN-UHFFFAOYSA-N
XLogP3.54
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(4-methyl-1H-indol-3-yl)-(3-methylphenyl)methanone
CID 43341896
2,2-dimethyl-1-(4-methyl-1H-indol-3-yl)propan-1-one
CID 43163357
4-methyl-3-prop-1-en-2-yl-1H-indole
CID 143884090
1-(4-methyl-1H-indol-3-yl)pentan-1-one
CID 43163359
(3-bromo-4-methylphenyl)-(4-methyl-1H-indol-3-yl)methanone
CID 81472357
2-(2-chlorophenyl)-1-(4-methyl-1H-indol-3-yl)ethanone
CID 43163365
2-amino-2-(4-methyl-1H-indol-3-yl)acetic acid
CID 82396670
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381
(2-amino-6-methoxyphenyl)-(4-methyl-1H-indol-3-yl)methanone
CID 81396807
(2-ethoxyphenyl)-(4-methyl-1H-indol-3-yl)methanone
CID 43341913
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096
3-methyl-1H-indole-4-carboxylate
CID 51777087

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione (CID 135028802) is 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione is Cc1cccc2[nH]cc(C(=O)C(=O)c3ccccc3)c12.
What is the InChIKey of 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione?
The InChIKey is VAAWSVKXOHTVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-11-6-5-9-14-15(11)13(10-18-14)17(20)16(19)12-7-3-2-4-8-12/h2-10,18H,1H3.
What are the key properties of 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione?
1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione has a molecular weight of 263.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 135028802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).