[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride

C13H12ClF2N3OS — CID 174242637

IUPAC[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride
SMILESCl.NCc1cc2c(F)c(F)c(OCc3cscn3)cc2[nH]1
InChIInChI=1S/C13H11F2N3OS.ClH/c14-12-9-1-7(3-16)18-10(9)2-11(13(12)15)19-4-8-5-20-6-17-8;/h1-2,5-6,18H,3-4,16H2;1H
InChIKeyAKJOCLJIZMOFAN-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.36
Rot. Bonds4

About [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride

[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride (PubChem CID 174242637) has the molecular formula C13H12ClF2N3OS and a molecular weight of 331.78 g/mol. Its IUPAC name is [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride
PubChem CID174242637
Molecular FormulaC13H12ClF2N3OS
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride
SMILESCl.NCc1cc2c(F)c(F)c(OCc3cscn3)cc2[nH]1
InChIInChI=1S/C13H11F2N3OS.ClH/c14-12-9-1-7(3-16)18-10(9)2-11(13(12)15)19-4-8-5-20-6-17-8;/h1-2,5-6,18H,3-4,16H2;1H
InChIKeyAKJOCLJIZMOFAN-UHFFFAOYSA-N
XLogP3.36
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
CID 171731963
[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
CID 171731788
N-[[4-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]azetidine-1-carboxamide
CID 171518216
4-[(2-bromo-3-fluoro-4-methylphenoxy)methyl]-1,3-thiazole
CID 170746891
[5-fluoro-6-[(6-fluoro-2-pyridinyl)methoxy]-1H-indol-2-yl]methanamine
CID 171519059
N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 171518676
2-(azetidin-1-yl)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]acetamide
CID 171519120
[5-fluoro-6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-indol-2-yl]methanamine
CID 171519239
cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 171518553
1-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]propan-2-amine
CID 107693106
[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid
CID 174242689
(1R)-1-[4-fluoro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 55188831

Frequently Asked Questions

What is the IUPAC name of [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride?
The IUPAC name of [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride (CID 174242637) is [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride?
The canonical SMILES for [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride is Cl.NCc1cc2c(F)c(F)c(OCc3cscn3)cc2[nH]1.
What is the InChIKey of [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride?
The InChIKey is AKJOCLJIZMOFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3OS.ClH/c14-12-9-1-7(3-16)18-10(9)2-11(13(12)15)19-4-8-5-20-6-17-8;/h1-2,5-6,18H,3-4,16H2;1H.
What are the key properties of [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride?
[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride has a molecular weight of 331.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 174242637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).