benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate

C34H32N2O2S — CID 10721023

IUPACbenzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](SCc2ccccc2)[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIInChI=1S/C34H32N2O2S/c37-34(38-23-25-12-4-1-5-13-25)36-21-20-31(39-24-26-14-6-2-7-15-26)29(22-36)32-28-18-10-11-19-30(28)35-33(32)27-16-8-3-9-17-27/h1-19,29,31,35H,20-24H2/t29-,31-/m0/s1
InChIKeyXQVQGPYRLSKXIZ-SMCANUKXSA-N
MW532.71 g/mol
LogP8.26
Rot. Bonds7

About benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate

benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate (PubChem CID 10721023) has the molecular formula C34H32N2O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate
PubChem CID10721023
Molecular FormulaC34H32N2O2S
Molecular Weight532.71 g/mol
Exact Mass532.22
IUPAC Namebenzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](SCc2ccccc2)[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIInChI=1S/C34H32N2O2S/c37-34(38-23-25-12-4-1-5-13-25)36-21-20-31(39-24-26-14-6-2-7-15-26)29(22-36)32-28-18-10-11-19-30(28)35-33(32)27-16-8-3-9-17-27/h1-19,29,31,35H,20-24H2/t29-,31-/m0/s1
InChIKeyXQVQGPYRLSKXIZ-SMCANUKXSA-N
XLogP8.26
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate
CID 101075493
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 86591297
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate (CID 10721023) is benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](SCc2ccccc2)[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)C1.
What is the InChIKey of benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate?
The InChIKey is XQVQGPYRLSKXIZ-SMCANUKXSA-N. The full InChI is InChI=1S/C34H32N2O2S/c37-34(38-23-25-12-4-1-5-13-25)36-21-20-31(39-24-26-14-6-2-7-15-26)29(22-36)32-28-18-10-11-19-30(28)35-33(32)27-16-8-3-9-17-27/h1-19,29,31,35H,20-24H2/t29-,31-/m0/s1.
What are the key properties of benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate?
benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate has a molecular weight of 532.71 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-4-benzylsulfanyl-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 10721023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).