tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate

C62H62F2N8O8S2 — CID 158071343

IUPACtert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc3n2)CC1.CC(C)(C)OC(=O)N1CCC(n2ncc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc32)CC1
InChIInChI=1S/2C31H31FN4O4S/c1-31(2,3)40-30(37)34-15-13-24(14-16-34)35-19-22-10-9-21(17-28(22)33-35)27-20-36(29-18-23(32)11-12-26(27)29)41(38,39)25-7-5-4-6-8-25;1-31(2,3)40-30(37)34-15-13-24(14-16-34)36-28-17-21(9-10-22(28)19-33-36)27-20-35(29-18-23(32)11-12-26(27)29)41(38,39)25-7-5-4-6-8-25/h2*4-12,17-20,24H,13-16H2,1-3H3
InChIKeyFLVXZBDCDDNCPM-UHFFFAOYSA-N
MW1149.36 g/mol
LogP13.21
Rot. Bonds8

About tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate (PubChem CID 158071343) has the molecular formula C62H62F2N8O8S2 and a molecular weight of 1149.36 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate
PubChem CID158071343
Molecular FormulaC62H62F2N8O8S2
Molecular Weight1149.36 g/mol
Exact Mass1148.41
IUPAC Nametert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc3n2)CC1.CC(C)(C)OC(=O)N1CCC(n2ncc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc32)CC1
InChIInChI=1S/2C31H31FN4O4S/c1-31(2,3)40-30(37)34-15-13-24(14-16-34)35-19-22-10-9-21(17-28(22)33-35)27-20-36(29-18-23(32)11-12-26(27)29)41(38,39)25-7-5-4-6-8-25;1-31(2,3)40-30(37)34-15-13-24(14-16-34)36-28-17-21(9-10-22(28)19-33-36)27-20-35(29-18-23(32)11-12-26(27)29)41(38,39)25-7-5-4-6-8-25/h2*4-12,17-20,24H,13-16H2,1-3H3
InChIKeyFLVXZBDCDDNCPM-UHFFFAOYSA-N
XLogP13.21
TPSA172.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.36
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate (CID 158071343) is tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc3n2)CC1.CC(C)(C)OC(=O)N1CCC(n2ncc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc32)CC1.
What is the InChIKey of tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FLVXZBDCDDNCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H31FN4O4S/c1-31(2,3)40-30(37)34-15-13-24(14-16-34)35-19-22-10-9-21(17-28(22)33-35)27-20-36(29-18-23(32)11-12-26(27)29)41(38,39)25-7-5-4-6-8-25;1-31(2,3)40-30(37)34-15-13-24(14-16-34)36-28-17-21(9-10-22(28)19-33-36)27-20-35(29-18-23(32)11-12-26(27)29)41(38,39)25-7-5-4-6-8-25/h2*4-12,17-20,24H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate has a molecular weight of 1149.36 g/mol, XLogP of 13.21, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158071343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).