2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine

C16H19N3OS — CID 102917030

IUPAC2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine
SMILESCOCCNCc1ccc2ccn(Cc3cscn3)c2c1
InChIInChI=1S/C16H19N3OS/c1-20-7-5-17-9-13-2-3-14-4-6-19(16(14)8-13)10-15-11-21-12-18-15/h2-4,6,8,11-12,17H,5,7,9-10H2,1H3
InChIKeyOCBLSDKZTFGGHO-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.88
Rot. Bonds7

About 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine

2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine (PubChem CID 102917030) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine
PubChem CID102917030
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine
SMILESCOCCNCc1ccc2ccn(Cc3cscn3)c2c1
InChIInChI=1S/C16H19N3OS/c1-20-7-5-17-9-13-2-3-14-4-6-19(16(14)8-13)10-15-11-21-12-18-15/h2-4,6,8,11-12,17H,5,7,9-10H2,1H3
InChIKeyOCBLSDKZTFGGHO-UHFFFAOYSA-N
XLogP2.88
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.88
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-methoxy-N-[[1-(2-methylprop-2-enyl)indol-6-yl]methyl]ethanamine
CID 79185867
2-methoxy-N-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 63056243
2-methoxy-N-[[1-(4-methylpentyl)indol-6-yl]methyl]ethanamine
CID 83149657
4-[6-[(2-methoxyethylamino)methyl]indol-1-yl]-2-methylbutan-2-ol
CID 102917022
4-(indol-1-ylmethyl)-1,3-thiazole
CID 22397295
2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66413414
N-[[1-(pyridin-4-ylmethyl)indol-6-yl]methyl]propan-1-amine
CID 102916765
2-methoxy-N-[[1-(4-methoxybutyl)indol-5-yl]methyl]ethanamine
CID 104649955
N-[[1-[(1-methylimidazol-2-yl)methyl]indol-6-yl]methyl]propan-1-amine
CID 102916816
methyl 2-[5-[(2-methoxyethylamino)methyl]indol-1-yl]acetate
CID 102916342
N-[[1-(1,2,4-oxadiazol-3-ylmethyl)indol-6-yl]methyl]propan-1-amine
CID 102916807
N-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-6-yl]methyl]ethanamine
CID 102916721

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine (CID 102917030) is 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine is COCCNCc1ccc2ccn(Cc3cscn3)c2c1.
What is the InChIKey of 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine?
The InChIKey is OCBLSDKZTFGGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-20-7-5-17-9-13-2-3-14-4-6-19(16(14)8-13)10-15-11-21-12-18-15/h2-4,6,8,11-12,17H,5,7,9-10H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine?
2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine has a molecular weight of 301.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)indol-6-yl]methyl]ethanamine is sourced from PubChem (CID 102917030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).