tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate

C28H31FN4O2 — CID 10885233

IUPACtert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc3c(c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cn3-c2ccc(F)cc2)cn1
InChIInChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-13-11-19(12-14-32)25-18-33(23-8-6-22(29)7-9-23)26-10-5-20(15-24(25)26)21-16-30-31(4)17-21/h5-10,15-19H,11-14H2,1-4H3
InChIKeySFIUSWFTYWQZOW-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.28
Rot. Bonds3

About tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate (PubChem CID 10885233) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
PubChem CID10885233
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc3c(c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cn3-c2ccc(F)cc2)cn1
InChIInChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-13-11-19(12-14-32)25-18-33(23-8-6-22(29)7-9-23)26-10-5-20(15-24(25)26)21-16-30-31(4)17-21/h5-10,15-19H,11-14H2,1-4H3
InChIKeySFIUSWFTYWQZOW-UHFFFAOYSA-N
XLogP6.28
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.28
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-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate (CID 10885233) is tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate is Cn1cc(-c2ccc3c(c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cn3-c2ccc(F)cc2)cn1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate?
The InChIKey is SFIUSWFTYWQZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-13-11-19(12-14-32)25-18-33(23-8-6-22(29)7-9-23)26-10-5-20(15-24(25)26)21-16-30-31(4)17-21/h5-10,15-19H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 6.28, 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-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10885233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).