tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid

C23H23ClFN5O2 — CID 67379984

IUPACtert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(Cc1c[nH]c2ccc(Cl)cc12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H23ClFN5O2/c1-23(2,3)30(22(31)32)19(10-14-12-26-18-9-6-15(24)11-17(14)18)21-27-20(28-29-21)13-4-7-16(25)8-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyUIUCIXVGLLMGGH-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid

tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid (PubChem CID 67379984) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid
PubChem CID67379984
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC Nametert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(Cc1c[nH]c2ccc(Cl)cc12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H23ClFN5O2/c1-23(2,3)30(22(31)32)19(10-14-12-26-18-9-6-15(24)11-17(14)18)21-27-20(28-29-21)13-4-7-16(25)8-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyUIUCIXVGLLMGGH-UHFFFAOYSA-N
XLogP5.81
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168272497
(R)-N-(1-(4-(4-fluorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114012
N-((R)-1-(4-(4-fluorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204021
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204237
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 44421230
3-[[5-[(3,5-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168275268
(R)-N-(1-(5-((1H-indol-3-yl)methyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113584
(1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine
CID 142471756
2-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]ethanamine
CID 168272646
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 70732041
N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide
CID 164639048
tert-butyl N-[(1R)-1-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 16202763

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid (CID 67379984) is tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid is CC(C)(C)N(C(=O)O)C(Cc1c[nH]c2ccc(Cl)cc12)c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid?
The InChIKey is UIUCIXVGLLMGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-23(2,3)30(22(31)32)19(10-14-12-26-18-9-6-15(24)11-17(14)18)21-27-20(28-29-21)13-4-7-16(25)8-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,31,32)(H,27,28,29).
What are the key properties of tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid?
tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid has a molecular weight of 455.92 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid is sourced from PubChem (CID 67379984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).