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-2-yl]methyl]piperidine-1-carboxylate

C64H66F2N8O8S2 — CID 159666191

IUPACtert-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-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)ccc32)CC1
InChIInChI=1S/2C32H33FN4O4S/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;1-32(2,3)41-31(38)35-15-13-22(14-16-35)19-36-20-24-17-23(9-12-29(24)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;4-12,17-18,20-22H,13-16,19H2,1-3H3
InChIKeyMTKUHAQMASVMJY-UHFFFAOYSA-N
MW1177.41 g/mol
LogP13.36
Rot. Bonds10

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-2-yl]methyl]piperidine-1-carboxylate

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-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 159666191) has the molecular formula C64H66F2N8O8S2 and a molecular weight of 1177.41 g/mol. Its IUPAC name is 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-2-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;tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidine-1-carboxylate
PubChem CID159666191
Molecular FormulaC64H66F2N8O8S2
Molecular Weight1177.41 g/mol
Exact Mass1176.44
IUPAC Nametert-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-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)ccc32)CC1
InChIInChI=1S/2C32H33FN4O4S/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;1-32(2,3)41-31(38)35-15-13-22(14-16-35)19-36-20-24-17-23(9-12-29(24)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;4-12,17-18,20-22H,13-16,19H2,1-3H3
InChIKeyMTKUHAQMASVMJY-UHFFFAOYSA-N
XLogP13.36
TPSA172.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.41
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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-2-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;tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-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;tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidine-1-carboxylate (CID 159666191) is 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-2-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;tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-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;tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)ccc3n2)CC1.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;tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is MTKUHAQMASVMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33FN4O4S/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;1-32(2,3)41-31(38)35-15-13-22(14-16-35)19-36-20-24-17-23(9-12-29(24)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;4-12,17-18,20-22H,13-16,19H2,1-3H3.
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-2-yl]methyl]piperidine-1-carboxylate?
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-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1177.41 g/mol, XLogP of 13.36, 10 rotatable bonds, 0 hydrogen bond donors, and 14 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;tert-butyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159666191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).