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

C23H23ClFN5O2 — CID 58398340

IUPACtert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccc(Cl)cc12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H23ClFN5O2/c1-23(2,3)32-22(31)27-19(10-14-12-26-18-9-6-15(24)11-17(14)18)21-28-20(29-30-21)13-4-7-16(25)8-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyAMOFNQNRPIESKU-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.55
Rot. Bonds5

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

tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate (PubChem CID 58398340) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
PubChem CID58398340
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC Nametert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccc(Cl)cc12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H23ClFN5O2/c1-23(2,3)32-22(31)27-19(10-14-12-26-18-9-6-15(24)11-17(14)18)21-28-20(29-30-21)13-4-7-16(25)8-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyAMOFNQNRPIESKU-UHFFFAOYSA-N
XLogP5.55
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl (1R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-1-ethylcarbamate
CID 10179247
tert-Butyl (1R)-2-(1H-indol-3-yl)-1-(4-(4-fluorophenyl)-1H-imidazol-2-yl)-1-ethylcarbamate
CID 86643515
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 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate
CID 11642608
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
tert-butyl N-[2-(6-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
CID 58398326
(3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 58398327
tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
CID 58398331
tert-butyl N-[2-(6-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
CID 58398352
tert-butyl N-[(1R)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
CID 58398370
tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
CID 58398375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate (CID 58398340) is tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccc(Cl)cc12)c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The InChIKey is AMOFNQNRPIESKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-23(2,3)32-22(31)27-19(10-14-12-26-18-9-6-15(24)11-17(14)18)21-28-20(29-30-21)13-4-7-16(25)8-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,27,31)(H,28,29,30).
What are the key properties of tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate has a molecular weight of 455.92 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 58398340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).