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

C13H13ClN3OS+ — CID 171731788

IUPAC[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
SMILES[NH3+]Cc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1
InChIInChI=1S/C13H12ClN3OS/c14-11-2-8-1-9(4-15)17-12(8)3-13(11)18-5-10-6-19-7-16-10/h1-3,6-7,17H,4-5,15H2/p+1
InChIKeyKERDDMCHGYKMFJ-UHFFFAOYSA-O
MW294.79 g/mol
LogP2.60
Rot. Bonds4

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

[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium (PubChem CID 171731788) has the molecular formula C13H13ClN3OS+ and a molecular weight of 294.79 g/mol. Its IUPAC name is [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium.

Molecular Properties

Compound Name[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
PubChem CID171731788
Molecular FormulaC13H13ClN3OS+
Molecular Weight294.79 g/mol
Exact Mass294.05
IUPAC Name[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
SMILES[NH3+]Cc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1
InChIInChI=1S/C13H12ClN3OS/c14-11-2-8-1-9(4-15)17-12(8)3-13(11)18-5-10-6-19-7-16-10/h1-3,6-7,17H,4-5,15H2/p+1
InChIKeyKERDDMCHGYKMFJ-UHFFFAOYSA-O
XLogP2.60
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 171518553
[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
CID 171731963
2-(azetidin-1-yl)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]acetamide
CID 171519120
N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide
CID 171518053
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
(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide
CID 171519776
[4,5-difluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methanamine;hydrochloride
CID 174242637
[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid
CID 174242689
N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 171518676
N-[[5-chloro-6-(1,3-oxazol-4-ylmethoxy)-1H-indol-2-yl]methyl]acetamide
CID 171518561
N-[[5-cyclopropyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]azetidine-1-carboxamide
CID 171518121
N-[[5-chloro-6-[(5-chloro-1,3-thiazol-4-yl)methoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519375

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium?
The IUPAC name of [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium (CID 171731788) is [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium.
What is the SMILES notation for [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium?
The canonical SMILES for [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium is [NH3+]Cc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1.
What is the InChIKey of [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium?
The InChIKey is KERDDMCHGYKMFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12ClN3OS/c14-11-2-8-1-9(4-15)17-12(8)3-13(11)18-5-10-6-19-7-16-10/h1-3,6-7,17H,4-5,15H2/p+1.
What are the key properties of [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium?
[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium has a molecular weight of 294.79 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium is sourced from PubChem (CID 171731788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).