N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide

C16H19F3N2O3 — CID 86785981

IUPACN-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESCN(CC(C)(CO)CO)C(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H19F3N2O3/c1-15(8-22,9-23)7-21(2)14(24)13-5-10-3-4-11(16(17,18)19)6-12(10)20-13/h3-6,20,22-23H,7-9H2,1-2H3
InChIKeyQQVGRVADRTUBHN-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.25
Rot. Bonds5

About N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide

N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 86785981) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID86785981
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC NameN-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESCN(CC(C)(CO)CO)C(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H19F3N2O3/c1-15(8-22,9-23)7-21(2)14(24)13-5-10-3-4-11(16(17,18)19)6-12(10)20-13/h3-6,20,22-23H,7-9H2,1-2H3
InChIKeyQQVGRVADRTUBHN-UHFFFAOYSA-N
XLogP2.25
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide (CID 86785981) is N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide is CN(CC(C)(CO)CO)C(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is QQVGRVADRTUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-15(8-22,9-23)7-21(2)14(24)13-5-10-3-4-11(16(17,18)19)6-12(10)20-13/h3-6,20,22-23H,7-9H2,1-2H3.
What are the key properties of N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide?
N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 344.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 86785981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).