ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate

C30H28FN3O2 — CID 138453537

IUPACethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccccc23)C[C@@H](c2c[nH]c3ccccc23)N1c1ccc(F)cc1
InChIInChI=1S/C30H28FN3O2/c1-2-36-30(35)29-16-19(24-17-32-26-9-5-3-7-22(24)26)15-28(34(29)21-13-11-20(31)12-14-21)25-18-33-27-10-6-4-8-23(25)27/h3-14,17-19,28-29,32-33H,2,15-16H2,1H3/t19-,28-,29-/m0/s1
InChIKeyOYTRVUSURXYTDM-GULPDURKSA-N
MW481.57 g/mol
LogP6.85
Rot. Bonds5

About ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate

ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate (PubChem CID 138453537) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate
PubChem CID138453537
Molecular FormulaC30H28FN3O2
Molecular Weight481.57 g/mol
Exact Mass481.22
IUPAC Nameethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccccc23)C[C@@H](c2c[nH]c3ccccc23)N1c1ccc(F)cc1
InChIInChI=1S/C30H28FN3O2/c1-2-36-30(35)29-16-19(24-17-32-26-9-5-3-7-22(24)26)15-28(34(29)21-13-11-20(31)12-14-21)25-18-33-27-10-6-4-8-23(25)27/h3-14,17-19,28-29,32-33H,2,15-16H2,1H3/t19-,28-,29-/m0/s1
InChIKeyOYTRVUSURXYTDM-GULPDURKSA-N
XLogP6.85
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate with MolForge

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Related Compounds

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Chaiyaphumine A
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate (CID 138453537) is ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccccc23)C[C@@H](c2c[nH]c3ccccc23)N1c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate?
The InChIKey is OYTRVUSURXYTDM-GULPDURKSA-N. The full InChI is InChI=1S/C30H28FN3O2/c1-2-36-30(35)29-16-19(24-17-32-26-9-5-3-7-22(24)26)15-28(34(29)21-13-11-20(31)12-14-21)25-18-33-27-10-6-4-8-23(25)27/h3-14,17-19,28-29,32-33H,2,15-16H2,1H3/t19-,28-,29-/m0/s1.
What are the key properties of ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate?
ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate is sourced from PubChem (CID 138453537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).