tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate

C26H29FN4O2 — CID 118382278

IUPACtert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3cc(-c4c[nH]c5cc(F)ccc45)ccc3n2)CC1
InChIInChI=1S/C26H29FN4O2/c1-26(2,3)33-25(32)30-10-8-17(9-11-30)15-31-16-19-12-18(4-7-23(19)29-31)22-14-28-24-13-20(27)5-6-21(22)24/h4-7,12-14,16-17,28H,8-11,15H2,1-3H3
InChIKeyBVNAKAJRBOPOPT-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 118382278) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate
PubChem CID118382278
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Nametert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3cc(-c4c[nH]c5cc(F)ccc45)ccc3n2)CC1
InChIInChI=1S/C26H29FN4O2/c1-26(2,3)33-25(32)30-10-8-17(9-11-30)15-31-16-19-12-18(4-7-23(19)29-31)22-14-28-24-13-20(27)5-6-21(22)24/h4-7,12-14,16-17,28H,8-11,15H2,1-3H3
InChIKeyBVNAKAJRBOPOPT-UHFFFAOYSA-N
XLogP5.97
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate (CID 118382278) is tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc3cc(-c4c[nH]c5cc(F)ccc45)ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is BVNAKAJRBOPOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-26(2,3)33-25(32)30-10-8-17(9-11-30)15-31-16-19-12-18(4-7-23(19)29-31)22-14-28-24-13-20(27)5-6-21(22)24/h4-7,12-14,16-17,28H,8-11,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(6-fluoro-1H-indol-3-yl)indazol-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118382278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).