1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde

C18H15NO2 — CID 176509047

IUPAC1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
SMILESCc1ccc(C(=O)Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C18H15NO2/c1-13-6-8-14(9-7-13)18(21)11-19-10-15(12-20)16-4-2-3-5-17(16)19/h2-10,12H,11H2,1H3
InChIKeyGIEHNKXHJZHNIC-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.65
Rot. Bonds4

About 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde

1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde (PubChem CID 176509047) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
PubChem CID176509047
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
SMILESCc1ccc(C(=O)Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C18H15NO2/c1-13-6-8-14(9-7-13)18(21)11-19-10-15(12-20)16-4-2-3-5-17(16)19/h2-10,12H,11H2,1H3
InChIKeyGIEHNKXHJZHNIC-UHFFFAOYSA-N
XLogP3.65
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 162779322
2-(3-formylindol-1-yl)acetate
CID 3544186
acetaldehyde;acetylene;2-(3-formylindol-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 161125669
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
N-(2-fluoro-5-methylphenyl)-2-(3-formylindol-1-yl)acetamide
CID 954284
N-(2-bromo-4-methylphenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858697
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
N-butan-2-yl-2-(3-formylindol-1-yl)acetamide
CID 4255967
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 820162
N-(3-fluoro-2-methylphenyl)-2-(3-formylindol-1-yl)acetamide
CID 5077099
N-(2-chloro-6-methylphenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858687

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde?
The IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde (CID 176509047) is 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde is Cc1ccc(C(=O)Cn2cc(C=O)c3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde?
The InChIKey is GIEHNKXHJZHNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-13-6-8-14(9-7-13)18(21)11-19-10-15(12-20)16-4-2-3-5-17(16)19/h2-10,12H,11H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde?
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde has a molecular weight of 277.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde is sourced from PubChem (CID 176509047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).