N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide

C21H16F3N3OS — CID 58279170

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide
SMILESCc1nc(NC(=O)c2cccc3c2N=C(c2ccccc2C(F)(F)F)C3)sc1C
InChIInChI=1S/C21H16F3N3OS/c1-11-12(2)29-20(25-11)27-19(28)15-8-5-6-13-10-17(26-18(13)15)14-7-3-4-9-16(14)21(22,23)24/h3-9H,10H2,1-2H3,(H,25,27,28)
InChIKeyZWJFMWFXWXSYCM-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.71
Rot. Bonds3

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide (PubChem CID 58279170) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide
PubChem CID58279170
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide
SMILESCc1nc(NC(=O)c2cccc3c2N=C(c2ccccc2C(F)(F)F)C3)sc1C
InChIInChI=1S/C21H16F3N3OS/c1-11-12(2)29-20(25-11)27-19(28)15-8-5-6-13-10-17(26-18(13)15)14-7-3-4-9-16(14)21(22,23)24/h3-9H,10H2,1-2H3,(H,25,27,28)
InChIKeyZWJFMWFXWXSYCM-UHFFFAOYSA-N
XLogP5.71
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide (CID 58279170) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide is Cc1nc(NC(=O)c2cccc3c2N=C(c2ccccc2C(F)(F)F)C3)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide?
The InChIKey is ZWJFMWFXWXSYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-11-12(2)29-20(25-11)27-19(28)15-8-5-6-13-10-17(26-18(13)15)14-7-3-4-9-16(14)21(22,23)24/h3-9H,10H2,1-2H3,(H,25,27,28).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide is sourced from PubChem (CID 58279170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).