tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate

C24H28BrN3O3 — CID 90107938

IUPACtert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(OCc4ccccc4)c(Br)ccc32)CC1
InChIInChI=1S/C24H28BrN3O3/c1-24(2,3)31-23(29)27-13-11-18(12-14-27)28-21-10-9-20(25)22(19(21)15-26-28)30-16-17-7-5-4-6-8-17/h4-10,15,18H,11-14,16H2,1-3H3
InChIKeyWXRABTXUSNIDKM-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.95
Rot. Bonds4

About tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate (PubChem CID 90107938) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate
PubChem CID90107938
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Nametert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(OCc4ccccc4)c(Br)ccc32)CC1
InChIInChI=1S/C24H28BrN3O3/c1-24(2,3)31-23(29)27-13-11-18(12-14-27)28-21-10-9-20(25)22(19(21)15-26-28)30-16-17-7-5-4-6-8-17/h4-10,15,18H,11-14,16H2,1-3H3
InChIKeyWXRABTXUSNIDKM-UHFFFAOYSA-N
XLogP5.95
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-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-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate (CID 90107938) is tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3c(OCc4ccccc4)c(Br)ccc32)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate?
The InChIKey is WXRABTXUSNIDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-24(2,3)31-23(29)27-13-11-18(12-14-27)28-21-10-9-20(25)22(19(21)15-26-28)30-16-17-7-5-4-6-8-17/h4-10,15,18H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate has a molecular weight of 486.41 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90107938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).