1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine

C15H22N2O2S — CID 83984848

IUPAC1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine
SMILESCCS(=O)(=O)c1ccc2[nH]cc(CC(N)C(C)C)c2c1
InChIInChI=1S/C15H22N2O2S/c1-4-20(18,19)12-5-6-15-13(8-12)11(9-17-15)7-14(16)10(2)3/h5-6,8-10,14,17H,4,7,16H2,1-3H3
InChIKeyIBCLLOZHMIZJOC-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.49
Rot. Bonds5

About 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine

1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine (PubChem CID 83984848) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine
PubChem CID83984848
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine
SMILESCCS(=O)(=O)c1ccc2[nH]cc(CC(N)C(C)C)c2c1
InChIInChI=1S/C15H22N2O2S/c1-4-20(18,19)12-5-6-15-13(8-12)11(9-17-15)7-14(16)10(2)3/h5-6,8-10,14,17H,4,7,16H2,1-3H3
InChIKeyIBCLLOZHMIZJOC-UHFFFAOYSA-N
XLogP2.49
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2-(5-ethylsulfonyl-1H-indol-3-yl)acetate
CID 83984816
ethyl 2-(5-ethylsulfonyl-1H-indol-3-yl)acetate
CID 83984817
propan-2-yl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984815
1-(5-methylsulfonyl-1H-indol-3-yl)ethanamine
CID 83984878
1-[5-[[3-[(dimethylamino)methyl]-1H-indol-5-yl]sulfonyl]-1H-indol-3-yl]-N,N-dimethylmethanamine
CID 12575718
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115
1-(5-fluoro-1H-indol-3-yl)butan-2-amine
CID 118713118
1-N-[(5-bromo-1H-indol-3-yl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317116
(2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine
CID 153426014
2-(5-ethylsulfonyl-1H-indol-3-yl)-1H-benzimidazole
CID 136652316
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 10890233

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine?
The IUPAC name of 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine (CID 83984848) is 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine?
The canonical SMILES for 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine is CCS(=O)(=O)c1ccc2[nH]cc(CC(N)C(C)C)c2c1.
What is the InChIKey of 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine?
The InChIKey is IBCLLOZHMIZJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-20(18,19)12-5-6-15-13(8-12)11(9-17-15)7-14(16)10(2)3/h5-6,8-10,14,17H,4,7,16H2,1-3H3.
What are the key properties of 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine?
1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine has a molecular weight of 294.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfonyl-1H-indol-3-yl)-3-methylbutan-2-amine is sourced from PubChem (CID 83984848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).