tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate

C27H30ClFN2O3 — CID 141125393

IUPACtert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21
InChIInChI=1S/C27H30ClFN2O3/c1-27(2,3)34-25(32)17-31-13-10-20-15-22(23(28)16-24(20)31)26(33)30-11-8-19(9-12-30)14-18-4-6-21(29)7-5-18/h4-7,10,13,15-16,19H,8-9,11-12,14,17H2,1-3H3
InChIKeyCEYORUPUHQHEPH-UHFFFAOYSA-N
MW485.00 g/mol
LogP5.87
Rot. Bonds5

About tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate

tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate (PubChem CID 141125393) has the molecular formula C27H30ClFN2O3 and a molecular weight of 485.00 g/mol. Its IUPAC name is tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate
PubChem CID141125393
Molecular FormulaC27H30ClFN2O3
Molecular Weight485.00 g/mol
Exact Mass484.19
IUPAC Nametert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21
InChIInChI=1S/C27H30ClFN2O3/c1-27(2,3)34-25(32)17-31-13-10-20-15-22(23(28)16-24(20)31)26(33)30-11-8-19(9-12-30)14-18-4-6-21(29)7-5-18/h4-7,10,13,15-16,19H,8-9,11-12,14,17H2,1-3H3
InChIKeyCEYORUPUHQHEPH-UHFFFAOYSA-N
XLogP5.87
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate (CID 141125393) is tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21.
What is the InChIKey of tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate?
The InChIKey is CEYORUPUHQHEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O3/c1-27(2,3)34-25(32)17-31-13-10-20-15-22(23(28)16-24(20)31)26(33)30-11-8-19(9-12-30)14-18-4-6-21(29)7-5-18/h4-7,10,13,15-16,19H,8-9,11-12,14,17H2,1-3H3.
What are the key properties of tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate?
tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate has a molecular weight of 485.00 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate is sourced from PubChem (CID 141125393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).