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

C13H12F2N3OS+ — CID 171731963

IUPAC[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
SMILES[NH3+]Cc1cc2c(F)c(F)c(OCc3cscn3)cc2[nH]1
InChIInChI=1S/C13H11F2N3OS/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/p+1
InChIKeyJBXBNCXMYQTEIM-UHFFFAOYSA-O
MW296.32 g/mol
LogP2.22
Rot. Bonds4

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

[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium (PubChem CID 171731963) has the molecular formula C13H12F2N3OS+ and a molecular weight of 296.32 g/mol. Its IUPAC name is [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium.

Molecular Properties

Compound Name[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
PubChem CID171731963
Molecular FormulaC13H12F2N3OS+
Molecular Weight296.32 g/mol
Exact Mass296.07
IUPAC Name[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
SMILES[NH3+]Cc1cc2c(F)c(F)c(OCc3cscn3)cc2[nH]1
InChIInChI=1S/C13H11F2N3OS/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/p+1
InChIKeyJBXBNCXMYQTEIM-UHFFFAOYSA-O
XLogP2.22
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride
CID 174242637
[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
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
cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 171518553
[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
1-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]propan-2-amine
CID 107693106
4-[(5-chloro-2-propan-2-yl-1H-indol-6-yl)oxymethyl]-1,3-thiazole;5-[(5-chloro-2-propan-2-yl-1H-indol-6-yl)oxymethyl]-1,3-thiazole
CID 171519301
3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 16769585

Frequently Asked Questions

What is the IUPAC name of [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium?
The IUPAC name of [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium (CID 171731963) is [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium.
What is the SMILES notation for [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium?
The canonical SMILES for [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium is [NH3+]Cc1cc2c(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]methylazanium?
The InChIKey is JBXBNCXMYQTEIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11F2N3OS/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/p+1.
What are the key properties of [4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium?
[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium has a molecular weight of 296.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]methylazanium is sourced from PubChem (CID 171731963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).