N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine

C16H22N2S — CID 107235935

IUPACN-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCc1c(CNCC2CCCS2)n(C)c2ccccc12
InChIInChI=1S/C16H22N2S/c1-12-14-7-3-4-8-15(14)18(2)16(12)11-17-10-13-6-5-9-19-13/h3-4,7-8,13,17H,5-6,9-11H2,1-2H3
InChIKeyNQHPSGOIILNYNO-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.47
Rot. Bonds4

About N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine

N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine (PubChem CID 107235935) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine
PubChem CID107235935
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCc1c(CNCC2CCCS2)n(C)c2ccccc12
InChIInChI=1S/C16H22N2S/c1-12-14-7-3-4-8-15(14)18(2)16(12)11-17-10-13-6-5-9-19-13/h3-4,7-8,13,17H,5-6,9-11H2,1-2H3
InChIKeyNQHPSGOIILNYNO-UHFFFAOYSA-N
XLogP3.47
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,3-dimethylindol-2-yl)methyl]-1-(oxan-2-yl)methanamine
CID 107235527
N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 107235936
2,2-dicyclopropyl-N-[(1,3-dimethylindol-2-yl)methyl]ethanamine
CID 107235840
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601341
(1S)-1-cyclopentyl-N-[(1,3-dimethylindol-2-yl)methyl]ethanamine
CID 107235986
4-[(1,3-dimethylindol-2-yl)methylamino]cyclohexan-1-ol
CID 107234607
N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 107236223
1-(4-bromophenyl)-N-[(1,3-dimethylindol-2-yl)methyl]methanamine
CID 107234683
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
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]-1-(thiolan-2-yl)methanamine?
The IUPAC name of N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine (CID 107235935) is N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine.
What is the SMILES notation for N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine?
The canonical SMILES for N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine is Cc1c(CNCC2CCCS2)n(C)c2ccccc12.
What is the InChIKey of N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine?
The InChIKey is NQHPSGOIILNYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12-14-7-3-4-8-15(14)18(2)16(12)11-17-10-13-6-5-9-19-13/h3-4,7-8,13,17H,5-6,9-11H2,1-2H3.
What are the key properties of N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine?
N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine has a molecular weight of 274.43 g/mol, XLogP of 3.47, 4 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]-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 107235935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).