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

C30H27F2N3O2 — CID 73427464

IUPACethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3cc(F)ccc23)C[C@@H](c2c[nH]c3cc(F)ccc23)N1c1ccccc1
InChIInChI=1S/C30H27F2N3O2/c1-2-37-30(36)29-13-18(24-16-33-26-14-19(31)8-10-22(24)26)12-28(35(29)21-6-4-3-5-7-21)25-17-34-27-15-20(32)9-11-23(25)27/h3-11,14-18,28-29,33-34H,2,12-13H2,1H3/t18-,28-,29-/m0/s1
InChIKeyMIMMUKGDVPAQTM-AFMHLJNQSA-N
MW499.56 g/mol
LogP6.98
Rot. Bonds5

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

ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate (PubChem CID 73427464) has the molecular formula C30H27F2N3O2 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
PubChem CID73427464
Molecular FormulaC30H27F2N3O2
Molecular Weight499.56 g/mol
Exact Mass499.21
IUPAC Nameethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3cc(F)ccc23)C[C@@H](c2c[nH]c3cc(F)ccc23)N1c1ccccc1
InChIInChI=1S/C30H27F2N3O2/c1-2-37-30(36)29-13-18(24-16-33-26-14-19(31)8-10-22(24)26)12-28(35(29)21-6-4-3-5-7-21)25-17-34-27-15-20(32)9-11-23(25)27/h3-11,14-18,28-29,33-34H,2,12-13H2,1H3/t18-,28-,29-/m0/s1
InChIKeyMIMMUKGDVPAQTM-AFMHLJNQSA-N
XLogP6.98
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

ethyl 4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
CID 138453465
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 113087621
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141567
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pentan-1-one
CID 113087593
ethane;1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 145286856
4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid
CID 134368116
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087637
benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67410225
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267
2-(3,4-dimethoxyphenyl)-1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087627
3-ethyl-3-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 166248374

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate (CID 73427464) is ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3cc(F)ccc23)C[C@@H](c2c[nH]c3cc(F)ccc23)N1c1ccccc1.
What is the InChIKey of ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate?
The InChIKey is MIMMUKGDVPAQTM-AFMHLJNQSA-N. The full InChI is InChI=1S/C30H27F2N3O2/c1-2-37-30(36)29-13-18(24-16-33-26-14-19(31)8-10-22(24)26)12-28(35(29)21-6-4-3-5-7-21)25-17-34-27-15-20(32)9-11-23(25)27/h3-11,14-18,28-29,33-34H,2,12-13H2,1H3/t18-,28-,29-/m0/s1.
What are the key properties of ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate?
ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 6.98, 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)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate is sourced from PubChem (CID 73427464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).