N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide

C23H25F3N2O2 — CID 69346543

IUPACN-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CC(O)C(F)(F)F)C(=O)c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C23H25F3N2O2/c1-22(2,3)17-9-7-15(8-10-17)13-28(14-19(29)23(24,25)26)21(30)18-6-4-5-16-11-12-27-20(16)18/h4-12,19,27,29H,13-14H2,1-3H3
InChIKeyXIWUCIAYCDGRFG-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.03
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide (PubChem CID 69346543) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide
PubChem CID69346543
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CC(O)C(F)(F)F)C(=O)c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C23H25F3N2O2/c1-22(2,3)17-9-7-15(8-10-17)13-28(14-19(29)23(24,25)26)21(30)18-6-4-5-16-11-12-27-20(16)18/h4-12,19,27,29H,13-14H2,1-3H3
InChIKeyXIWUCIAYCDGRFG-UHFFFAOYSA-N
XLogP5.03
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide (CID 69346543) is N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide is CC(C)(C)c1ccc(CN(CC(O)C(F)(F)F)C(=O)c2cccc3cc[nH]c23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide?
The InChIKey is XIWUCIAYCDGRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-22(2,3)17-9-7-15(8-10-17)13-28(14-19(29)23(24,25)26)21(30)18-6-4-5-16-11-12-27-20(16)18/h4-12,19,27,29H,13-14H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 69346543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).