tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate

C28H29FN4O2 — CID 11027120

IUPACtert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIInChI=1S/C28H29FN4O2/c1-28(2,3)35-27(34)32-15-11-19(12-16-32)24-18-33(22-8-6-21(29)7-9-22)25-10-5-20(17-23(24)25)26-30-13-4-14-31-26/h4-10,13-14,17-19H,11-12,15-16H2,1-3H3
InChIKeyJZULPLWSTIBSMC-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.34
Rot. Bonds3

About tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate (PubChem CID 11027120) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate
PubChem CID11027120
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIInChI=1S/C28H29FN4O2/c1-28(2,3)35-27(34)32-15-11-19(12-16-32)24-18-33(22-8-6-21(29)7-9-22)25-10-5-20(17-23(24)25)26-30-13-4-14-31-26/h4-10,13-14,17-19H,11-12,15-16H2,1-3H3
InChIKeyJZULPLWSTIBSMC-UHFFFAOYSA-N
XLogP6.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate (CID 11027120) is tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate?
The InChIKey is JZULPLWSTIBSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-28(2,3)35-27(34)32-15-11-19(12-16-32)24-18-33(22-8-6-21(29)7-9-22)25-10-5-20(17-23(24)25)26-30-13-4-14-31-26/h4-10,13-14,17-19H,11-12,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11027120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).