N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine

C15H22N2OS — CID 107236223

IUPACN-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCc1c(CNCCCS(C)=O)n(C)c2ccccc12
InChIInChI=1S/C15H22N2OS/c1-12-13-7-4-5-8-14(13)17(2)15(12)11-16-9-6-10-19(3)18/h4-5,7-8,16H,6,9-11H2,1-3H3
InChIKeyBWIHKMUBNJRGHE-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.34
Rot. Bonds6

About N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine

N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 107236223) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID107236223
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCc1c(CNCCCS(C)=O)n(C)c2ccccc12
InChIInChI=1S/C15H22N2OS/c1-12-13-7-4-5-8-14(13)17(2)15(12)11-16-9-6-10-19(3)18/h4-5,7-8,16H,6,9-11H2,1-3H3
InChIKeyBWIHKMUBNJRGHE-UHFFFAOYSA-N
XLogP2.34
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1,3-dimethylindol-2-yl)methyl]-4-methylpentan-1-amine
CID 107235433
5-[(1,3-dimethylindol-2-yl)methylamino]pentanamide
CID 106233704
3-butoxy-N-[(1,3-dimethylindol-2-yl)methyl]propan-1-amine
CID 107236210
N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine
CID 107234807
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
N-[(1,3-dimethylindol-2-yl)methyl]-2-morpholin-4-ylethanamine
CID 107234652
1-(2-chlorophenyl)-N-[(1,3-dimethylindol-2-yl)methyl]methanamine
CID 107234583
3-[(1,3-dimethylindol-2-yl)methylamino]-N-propylpropanamide
CID 107235570
tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate
CID 107241393
N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632872
N-[(1,3-dimethylindol-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 107234763
N-[(1,3-dimethylindol-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 107236351

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine (CID 107236223) is N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine is Cc1c(CNCCCS(C)=O)n(C)c2ccccc12.
What is the InChIKey of N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is BWIHKMUBNJRGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12-13-7-4-5-8-14(13)17(2)15(12)11-16-9-6-10-19(3)18/h4-5,7-8,16H,6,9-11H2,1-3H3.
What are the key properties of N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 278.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 107236223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).