N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide

C21H15F4N3OS — CID 155598731

IUPACN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide
SMILESCc1cc2cc(-c3cncs3)cc(C(=O)NCc3c(F)cccc3C(F)(F)F)c2[nH]1
InChIInChI=1S/C21H15F4N3OS/c1-11-5-13-6-12(18-9-26-10-30-18)7-14(19(13)28-11)20(29)27-8-15-16(21(23,24)25)3-2-4-17(15)22/h2-7,9-10,28H,8H2,1H3,(H,27,29)
InChIKeyMJGLYSFVSHQLJA-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.69
Rot. Bonds4

About N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide

N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide (PubChem CID 155598731) has the molecular formula C21H15F4N3OS and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide
PubChem CID155598731
Molecular FormulaC21H15F4N3OS
Molecular Weight433.43 g/mol
Exact Mass433.09
IUPAC NameN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide
SMILESCc1cc2cc(-c3cncs3)cc(C(=O)NCc3c(F)cccc3C(F)(F)F)c2[nH]1
InChIInChI=1S/C21H15F4N3OS/c1-11-5-13-6-12(18-9-26-10-30-18)7-14(19(13)28-11)20(29)27-8-15-16(21(23,24)25)3-2-4-17(15)22/h2-7,9-10,28H,8H2,1H3,(H,27,29)
InChIKeyMJGLYSFVSHQLJA-UHFFFAOYSA-N
XLogP5.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide?
The IUPAC name of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide (CID 155598731) is N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide?
The canonical SMILES for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide is Cc1cc2cc(-c3cncs3)cc(C(=O)NCc3c(F)cccc3C(F)(F)F)c2[nH]1.
What is the InChIKey of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide?
The InChIKey is MJGLYSFVSHQLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3OS/c1-11-5-13-6-12(18-9-26-10-30-18)7-14(19(13)28-11)20(29)27-8-15-16(21(23,24)25)3-2-4-17(15)22/h2-7,9-10,28H,8H2,1H3,(H,27,29).
What are the key properties of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide?
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-methyl-5-(1,3-thiazol-5-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 155598731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).