1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one

C23H28N2O4S — CID 86847467

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)N(C)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H28N2O4S/c1-16-22(20-8-5-6-9-21(20)24-16)23(26)17(2)25(3)14-7-15-29-18-10-12-19(13-11-18)30(4,27)28/h5-6,8-13,17,24H,7,14-15H2,1-4H3
InChIKeyLSDXYODKRVQYRR-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.85
Rot. Bonds9

About 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one

1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one (PubChem CID 86847467) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one
PubChem CID86847467
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)N(C)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H28N2O4S/c1-16-22(20-8-5-6-9-21(20)24-16)23(26)17(2)25(3)14-7-15-29-18-10-12-19(13-11-18)30(4,27)28/h5-6,8-13,17,24H,7,14-15H2,1-4H3
InChIKeyLSDXYODKRVQYRR-UHFFFAOYSA-N
XLogP3.85
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-sulfamoylphenoxy)ethyl 2-methyl-1H-indole-3-carboxylate
CID 35193490
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-one
CID 9434127
2-[(2-hydroxycyclopentyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 109398298
N-(3-methoxyphenyl)-2-[methyl-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]acetamide
CID 18082938
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8798182
(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306168
2-ethyl-3-methyl-1-(2-methyl-1H-indol-3-yl)butan-1-one
CID 82254393
N-(2-chlorophenyl)-2-[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]acetamide
CID 9036720
2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one
CID 135878040

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one (CID 86847467) is 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one is Cc1[nH]c2ccccc2c1C(=O)C(C)N(C)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one?
The InChIKey is LSDXYODKRVQYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-22(20-8-5-6-9-21(20)24-16)23(26)17(2)25(3)14-7-15-29-18-10-12-19(13-11-18)30(4,27)28/h5-6,8-13,17,24H,7,14-15H2,1-4H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one?
1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one has a molecular weight of 428.55 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one is sourced from PubChem (CID 86847467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).