tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate

C32H33FN4O4S — CID 118382431

IUPACtert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ncc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)ccc32)CC1
InChIInChI=1S/C32H33FN4O4S/c1-32(2,3)41-31(38)35-15-13-22(14-16-35)20-36-29-12-9-23(17-24(29)19-34-36)28-21-37(30-18-25(33)10-11-27(28)30)42(39,40)26-7-5-4-6-8-26/h4-12,17-19,21-22H,13-16,20H2,1-3H3
InChIKeySDUTXFDXXBDYGY-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.68
Rot. Bonds5

About tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 118382431) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID118382431
Molecular FormulaC32H33FN4O4S
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC Nametert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ncc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)ccc32)CC1
InChIInChI=1S/C32H33FN4O4S/c1-32(2,3)41-31(38)35-15-13-22(14-16-35)20-36-29-12-9-23(17-24(29)19-34-36)28-21-37(30-18-25(33)10-11-27(28)30)42(39,40)26-7-5-4-6-8-26/h4-12,17-19,21-22H,13-16,20H2,1-3H3
InChIKeySDUTXFDXXBDYGY-UHFFFAOYSA-N
XLogP6.68
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]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-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate (CID 118382431) is tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SDUTXFDXXBDYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-32(2,3)41-31(38)35-15-13-22(14-16-35)20-36-29-12-9-23(17-24(29)19-34-36)28-21-37(30-18-25(33)10-11-27(28)30)42(39,40)26-7-5-4-6-8-26/h4-12,17-19,21-22H,13-16,20H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118382431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).