2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine

C22H19FN4S — CID 162642997

IUPAC2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
SMILESCn1cc(-c2csc(-c3cn(CCN)c4ccc(F)cc34)n2)c2ccccc21
InChIInChI=1S/C22H19FN4S/c1-26-11-17(15-4-2-3-5-20(15)26)19-13-28-22(25-19)18-12-27(9-8-24)21-7-6-14(23)10-16(18)21/h2-7,10-13H,8-9,24H2,1H3
InChIKeyNKGJIGYBINJJCS-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.02
Rot. Bonds4

About 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine

2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine (PubChem CID 162642997) has the molecular formula C22H19FN4S and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
PubChem CID162642997
Molecular FormulaC22H19FN4S
Molecular Weight390.49 g/mol
Exact Mass390.13
IUPAC Name2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
SMILESCn1cc(-c2csc(-c3cn(CCN)c4ccc(F)cc34)n2)c2ccccc21
InChIInChI=1S/C22H19FN4S/c1-26-11-17(15-4-2-3-5-20(15)26)19-13-28-22(25-19)18-12-27(9-8-24)21-7-6-14(23)10-16(18)21/h2-7,10-13H,8-9,24H2,1H3
InChIKeyNKGJIGYBINJJCS-UHFFFAOYSA-N
XLogP5.02
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Camalexin
CID 636970
dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
1H-Indole, 3-(2-pyridin-3-yl-thiazol-4-yl)-
CID 711817
3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1H-indole
CID 711829
N-[4-(1H-Indol-3-yl)-thiazol-2-ylmethyl]-guanidine
CID 15636963
1-Methyl-3-(2-thiazolyl)-1H-indole
CID 11275932
4-(1H-indol-3-ylmethyl)-1,3-thiazole
CID 11528610
4-(1H-indol-3-ylmethyl)-2-methyl-1,3-thiazole
CID 11673059
1-methyl-3-[(1-methyl-1H-indol-3-yl)(thien-2-yl)methyl]-1H-indole
CID 5087383
6-Fluoro-2-(1-methylindol-5-yl)-1,3-benzothiazole
CID 92131165

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The IUPAC name of 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine (CID 162642997) is 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine.
What is the SMILES notation for 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The canonical SMILES for 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine is Cn1cc(-c2csc(-c3cn(CCN)c4ccc(F)cc34)n2)c2ccccc21.
What is the InChIKey of 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The InChIKey is NKGJIGYBINJJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4S/c1-26-11-17(15-4-2-3-5-20(15)26)19-13-28-22(25-19)18-12-27(9-8-24)21-7-6-14(23)10-16(18)21/h2-7,10-13H,8-9,24H2,1H3.
What are the key properties of 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine has a molecular weight of 390.49 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[4-(1-methylindol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine is sourced from PubChem (CID 162642997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).