tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate

C19H23BrClFN2O2 — CID 163478758

IUPACtert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cn2ccc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C19H23BrClFN2O2/c1-18(2,3)26-17(25)23-8-5-19(22,6-9-23)12-24-7-4-13-10-14(21)11-15(20)16(13)24/h4,7,10-11H,5-6,8-9,12H2,1-3H3
InChIKeyCCSQTSMKDFSTRT-UHFFFAOYSA-N
MW445.76 g/mol
LogP5.80
Rot. Bonds2

About tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 163478758) has the molecular formula C19H23BrClFN2O2 and a molecular weight of 445.76 g/mol. Its IUPAC name is tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID163478758
Molecular FormulaC19H23BrClFN2O2
Molecular Weight445.76 g/mol
Exact Mass444.06
IUPAC Nametert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cn2ccc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C19H23BrClFN2O2/c1-18(2,3)26-17(25)23-8-5-19(22,6-9-23)12-24-7-4-13-10-14(21)11-15(20)16(13)24/h4,7,10-11H,5-6,8-9,12H2,1-3H3
InChIKeyCCSQTSMKDFSTRT-UHFFFAOYSA-N
XLogP5.80
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.76
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate 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 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate (CID 163478758) is tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(Cn2ccc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is CCSQTSMKDFSTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClFN2O2/c1-18(2,3)26-17(25)23-8-5-19(22,6-9-23)12-24-7-4-13-10-14(21)11-15(20)16(13)24/h4,7,10-11H,5-6,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 445.76 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-bromo-5-chloroindol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 163478758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).