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

C27H30FN5O2 — CID 11038103

IUPACtert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate
SMILESCn1nncc1-c1ccc2c(c1)c(C1CCN(C(=O)OC(C)(C)C)CC1)cn2-c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O2/c1-27(2,3)35-26(34)32-13-11-18(12-14-32)23-17-33(21-8-6-20(28)7-9-21)24-10-5-19(15-22(23)24)25-16-29-30-31(25)4/h5-10,15-18H,11-14H2,1-4H3
InChIKeyFQVJXUGBIKWIJI-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.68
Rot. Bonds3

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

tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate (PubChem CID 11038103) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate
PubChem CID11038103
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate
SMILESCn1nncc1-c1ccc2c(c1)c(C1CCN(C(=O)OC(C)(C)C)CC1)cn2-c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O2/c1-27(2,3)35-26(34)32-13-11-18(12-14-32)23-17-33(21-8-6-20(28)7-9-21)24-10-5-19(15-22(23)24)25-16-29-30-31(25)4/h5-10,15-18H,11-14H2,1-4H3
InChIKeyFQVJXUGBIKWIJI-UHFFFAOYSA-N
XLogP5.68
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate (CID 11038103) is tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate is Cn1nncc1-c1ccc2c(c1)c(C1CCN(C(=O)OC(C)(C)C)CC1)cn2-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate?
The InChIKey is FQVJXUGBIKWIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-27(2,3)35-26(34)32-13-11-18(12-14-32)23-17-33(21-8-6-20(28)7-9-21)24-10-5-19(15-22(23)24)25-16-29-30-31(25)4/h5-10,15-18H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11038103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).