tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate

C21H22ClFN2O2 — CID 58565370

IUPACtert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1c(Cl)c2ccccc2n1-c1cccc(F)c1
InChIInChI=1S/C21H22ClFN2O2/c1-13(24-20(26)27-21(2,3)4)19-18(22)16-10-5-6-11-17(16)25(19)15-9-7-8-14(23)12-15/h5-13H,1-4H3,(H,24,26)
InChIKeyPAAOMCLPLZQYHB-UHFFFAOYSA-N
MW388.87 g/mol
LogP6.01
Rot. Bonds3

About tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate

tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate (PubChem CID 58565370) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate
PubChem CID58565370
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Nametert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1c(Cl)c2ccccc2n1-c1cccc(F)c1
InChIInChI=1S/C21H22ClFN2O2/c1-13(24-20(26)27-21(2,3)4)19-18(22)16-10-5-6-11-17(16)25(19)15-9-7-8-14(23)12-15/h5-13H,1-4H3,(H,24,26)
InChIKeyPAAOMCLPLZQYHB-UHFFFAOYSA-N
XLogP6.01
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate 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 tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate (CID 58565370) is tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1c(Cl)c2ccccc2n1-c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate?
The InChIKey is PAAOMCLPLZQYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-13(24-20(26)27-21(2,3)4)19-18(22)16-10-5-6-11-17(16)25(19)15-9-7-8-14(23)12-15/h5-13H,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate has a molecular weight of 388.87 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate is sourced from PubChem (CID 58565370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).