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

C31H31FN4O4S — CID 118382593

IUPACtert-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
InChIInChI=1S/C31H31FN4O4S/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/h4-12,17-20,24H,13-16H2,1-3H3
InChIKeyYNXMWIZETHLBNJ-UHFFFAOYSA-N
MW574.68 g/mol
LogP6.61
Rot. Bonds4

About 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-2-yl]piperidine-1-carboxylate (PubChem CID 118382593) has the molecular formula C31H31FN4O4S and a molecular weight of 574.68 g/mol. Its IUPAC name is 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-2-yl]piperidine-1-carboxylate
PubChem CID118382593
Molecular FormulaC31H31FN4O4S
Molecular Weight574.68 g/mol
Exact Mass574.21
IUPAC Nametert-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
InChIInChI=1S/C31H31FN4O4S/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/h4-12,17-20,24H,13-16H2,1-3H3
InChIKeyYNXMWIZETHLBNJ-UHFFFAOYSA-N
XLogP6.61
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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-2-yl]piperidine-1-carboxylate (CID 118382593) is 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-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YNXMWIZETHLBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4S/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/h4-12,17-20,24H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-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 574.68 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118382593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).