2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one

C23H27NO2 — CID 4320218

IUPAC2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one
SMILESCc1ccccc1OCCCn1cc(C(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C23H27NO2/c1-17-10-5-8-13-21(17)26-15-9-14-24-16-19(22(25)23(2,3)4)18-11-6-7-12-20(18)24/h5-8,10-13,16H,9,14-15H2,1-4H3
InChIKeyVUXYZUIVQXQDQL-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.65
Rot. Bonds6

About 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one

2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one (PubChem CID 4320218) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one
PubChem CID4320218
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one
SMILESCc1ccccc1OCCCn1cc(C(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C23H27NO2/c1-17-10-5-8-13-21(17)26-15-9-14-24-16-19(22(25)23(2,3)4)18-11-6-7-12-20(18)24/h5-8,10-13,16H,9,14-15H2,1-4H3
InChIKeyVUXYZUIVQXQDQL-UHFFFAOYSA-N
XLogP5.65
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(2-methylphenoxy)propyl]indol-3-yl]-phenylmethanone
CID 4524878
2,2-dimethyl-1-[1-(2-naphthalen-1-yloxyethyl)indol-3-yl]propan-1-one
CID 3965058
furan-2-yl-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methanone
CID 4127305
1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
CID 22332903
cyclopropyl-[1-[3-(2,5-dimethylphenoxy)propyl]indol-3-yl]methanone
CID 2213955
methyl 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetate
CID 2973654
1-[1-[(2-fluorophenyl)methyl]indol-3-yl]-2,2-dimethylpropan-1-one
CID 4655393
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione
CID 126201911
cyclopropyl-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methanone
CID 5043390
1-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]propan-1-one
CID 955241
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827844
N-(2,5-dimethylphenyl)-2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetamide
CID 3525622

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one (CID 4320218) is 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one is Cc1ccccc1OCCCn1cc(C(=O)C(C)(C)C)c2ccccc21.
What is the InChIKey of 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one?
The InChIKey is VUXYZUIVQXQDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-17-10-5-8-13-21(17)26-15-9-14-24-16-19(22(25)23(2,3)4)18-11-6-7-12-20(18)24/h5-8,10-13,16H,9,14-15H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one?
2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one has a molecular weight of 349.47 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one is sourced from PubChem (CID 4320218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).