ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate

C32H31Br2N3O2 — CID 73427459

IUPACethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccc(Br)cc23)C[C@@H](c2c[nH]c3ccc(Br)cc23)N1c1cc(C)cc(C)c1
InChIInChI=1S/C32H31Br2N3O2/c1-4-39-32(38)31-13-20(26-16-35-28-7-5-21(33)14-24(26)28)12-30(37(31)23-10-18(2)9-19(3)11-23)27-17-36-29-8-6-22(34)15-25(27)29/h5-11,14-17,20,30-31,35-36H,4,12-13H2,1-3H3/t20-,30-,31-/m0/s1
InChIKeyNYQAUVNBAAORTD-AWRYQFNLSA-N
MW649.43 g/mol
LogP8.85
Rot. Bonds5

About ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate

ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate (PubChem CID 73427459) has the molecular formula C32H31Br2N3O2 and a molecular weight of 649.43 g/mol. Its IUPAC name is ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate
PubChem CID73427459
Molecular FormulaC32H31Br2N3O2
Molecular Weight649.43 g/mol
Exact Mass647.08
IUPAC Nameethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccc(Br)cc23)C[C@@H](c2c[nH]c3ccc(Br)cc23)N1c1cc(C)cc(C)c1
InChIInChI=1S/C32H31Br2N3O2/c1-4-39-32(38)31-13-20(26-16-35-28-7-5-21(33)14-24(26)28)12-30(37(31)23-10-18(2)9-19(3)11-23)27-17-36-29-8-6-22(34)15-25(27)29/h5-11,14-17,20,30-31,35-36H,4,12-13H2,1-3H3/t20-,30-,31-/m0/s1
InChIKeyNYQAUVNBAAORTD-AWRYQFNLSA-N
XLogP8.85
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.43
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate with MolForge

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Related Compounds

DL-Tryptophan, N-((5-bromo-1H-indol-3-yl)oxocetyl)-
CID 24847441
ethyl 4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
CID 138453465
Butyric acid, 4-(5-bromo-1H-indol-3-yl)-, ethyl ester
CID 6425300
ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate
CID 11581826
ethyl-4,6-di(1H-indol-3-yl)-1-phenylpiperidin-2-carboxylate
CID 73427430
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-(1H-indol-3-yl)propanoate
CID 101507072
ethyl 2-anilino-2-(5-bromo-1H-indol-3-yl)acetate
CID 134864762
ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
CID 134971954
ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
CID 73427464
ethyl (2S,4S,6S)-1-(4-fluorophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate
CID 138453537
Ethyl 2-amino-3-(5-bromo-1H-indol-3-YL)propanoate
CID 14828752
2-(5-bromo-1H-indol-3-yl)-N-(2-oxooxolan-3-yl)quinoline-4-carboxamide
CID 18729539

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate (CID 73427459) is ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccc(Br)cc23)C[C@@H](c2c[nH]c3ccc(Br)cc23)N1c1cc(C)cc(C)c1.
What is the InChIKey of ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate?
The InChIKey is NYQAUVNBAAORTD-AWRYQFNLSA-N. The full InChI is InChI=1S/C32H31Br2N3O2/c1-4-39-32(38)31-13-20(26-16-35-28-7-5-21(33)14-24(26)28)12-30(37(31)23-10-18(2)9-19(3)11-23)27-17-36-29-8-6-22(34)15-25(27)29/h5-11,14-17,20,30-31,35-36H,4,12-13H2,1-3H3/t20-,30-,31-/m0/s1.
What are the key properties of ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate?
ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate has a molecular weight of 649.43 g/mol, XLogP of 8.85, 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)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate is sourced from PubChem (CID 73427459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).