tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate

C25H27FN4O2 — CID 118971945

IUPACtert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3ccc(-c4c[nH]c5cc(F)ccc45)cc3n2)CC1
InChIInChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)29-10-8-19(9-11-29)30-15-17-5-4-16(12-22(17)28-30)21-14-27-23-13-18(26)6-7-20(21)23/h4-7,12-15,19,27H,8-11H2,1-3H3
InChIKeyINKCRSYURRSVAM-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.90
Rot. Bonds2

About tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate (PubChem CID 118971945) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate
PubChem CID118971945
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3ccc(-c4c[nH]c5cc(F)ccc45)cc3n2)CC1
InChIInChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)29-10-8-19(9-11-29)30-15-17-5-4-16(12-22(17)28-30)21-14-27-23-13-18(26)6-7-20(21)23/h4-7,12-15,19,27H,8-11H2,1-3H3
InChIKeyINKCRSYURRSVAM-UHFFFAOYSA-N
XLogP5.90
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate (CID 118971945) is tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3ccc(-c4c[nH]c5cc(F)ccc45)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate?
The InChIKey is INKCRSYURRSVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)29-10-8-19(9-11-29)30-15-17-5-4-16(12-22(17)28-30)21-14-27-23-13-18(26)6-7-20(21)23/h4-7,12-15,19,27H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118971945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).