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

C30H29N3O2 — CID 73427430

IUPACethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccccc23)C[C@@H](c2c[nH]c3ccccc23)N1c1ccccc1
InChIInChI=1S/C30H29N3O2/c1-2-35-30(34)29-17-20(24-18-31-26-14-8-6-12-22(24)26)16-28(33(29)21-10-4-3-5-11-21)25-19-32-27-15-9-7-13-23(25)27/h3-15,18-20,28-29,31-32H,2,16-17H2,1H3/t20-,28-,29-/m0/s1
InChIKeySFSZMAIUEUQOTA-ADUSHDQVSA-N
MW463.58 g/mol
LogP6.71
Rot. Bonds5

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

ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate (PubChem CID 73427430) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
PubChem CID73427430
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Nameethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccccc23)C[C@@H](c2c[nH]c3ccccc23)N1c1ccccc1
InChIInChI=1S/C30H29N3O2/c1-2-35-30(34)29-17-20(24-18-31-26-14-8-6-12-22(24)26)16-28(33(29)21-10-4-3-5-11-21)25-19-32-27-15-9-7-13-23(25)27/h3-15,18-20,28-29,31-32H,2,16-17H2,1H3/t20-,28-,29-/m0/s1
InChIKeySFSZMAIUEUQOTA-ADUSHDQVSA-N
XLogP6.71
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 442106
Tryptophyltryptophan
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L-Tryptophan, methyl ester
CID 77980
L-054522
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methyl 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2930961
Methyl DL-tryptophanate
CID 122205
Methyl tryptophanate hydrochloride
CID 2734891
Methyl 4-(indol-3-yl)butyrate
CID 85010
Bisindolyl deriv. 21
CID 5327734
(S)-6-Amino-2-((R)-3-(1H-indol-3-yl)-2-{[4-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carbonyl]-amino}-propionylamino)-hexanoic acid tert-butyl ester
CID 44325477
TRPM8 antagonist 2
CID 57055437
Ethyl 4-(1h-indol-3-yl)butanoate
CID 292652

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate (CID 73427430) is ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](c2c[nH]c3ccccc23)C[C@@H](c2c[nH]c3ccccc23)N1c1ccccc1.
What is the InChIKey of ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate?
The InChIKey is SFSZMAIUEUQOTA-ADUSHDQVSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-2-35-30(34)29-17-20(24-18-31-26-14-8-6-12-22(24)26)16-28(33(29)21-10-4-3-5-11-21)25-19-32-27-15-9-7-13-23(25)27/h3-15,18-20,28-29,31-32H,2,16-17H2,1H3/t20-,28-,29-/m0/s1.
What are the key properties of ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate?
ethyl (2S,4S,6S)-4,6-bis(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 6.71, 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(1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate is sourced from PubChem (CID 73427430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).