[2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate

C35H32N2O2S — CID 57296456

IUPAC[2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate
SMILESO=C(CC(Cc1ccccc1)c1c[nH]c2ccccc12)OCc1c(CSCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C35H32N2O2S/c38-35(20-27(19-25-11-3-1-4-12-25)30-21-36-32-17-9-7-15-28(30)32)39-22-31-29-16-8-10-18-33(29)37-34(31)24-40-23-26-13-5-2-6-14-26/h1-18,21,27,36-37H,19-20,22-24H2
InChIKeyUYXGFWZPAAFMNZ-UHFFFAOYSA-N
MW544.72 g/mol
LogP8.54
Rot. Bonds11

About [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate

[2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate (PubChem CID 57296456) has the molecular formula C35H32N2O2S and a molecular weight of 544.72 g/mol. Its IUPAC name is [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate
PubChem CID57296456
Molecular FormulaC35H32N2O2S
Molecular Weight544.72 g/mol
Exact Mass544.22
IUPAC Name[2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate
SMILESO=C(CC(Cc1ccccc1)c1c[nH]c2ccccc12)OCc1c(CSCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C35H32N2O2S/c38-35(20-27(19-25-11-3-1-4-12-25)30-21-36-32-17-9-7-15-28(30)32)39-22-31-29-16-8-10-18-33(29)37-34(31)24-40-23-26-13-5-2-6-14-26/h1-18,21,27,36-37H,19-20,22-24H2
InChIKeyUYXGFWZPAAFMNZ-UHFFFAOYSA-N
XLogP8.54
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 3-(1H-indol-3-yl)propanoate
CID 3955070
L-Tryptophan benzyl ester
CID 7016092
Benzyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 426818
(4-cyanophenyl)methyl 3-(1H-indol-3-yl)propanoate
CID 3532610
2-Amino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester
CID 10041814
D-Tryptophan benzyl ester
CID 6995075
benzyl 3-(1H-indol-3-yl)propanoate
CID 13855378
DIM-C-pPhCO2Me
CID 15637614
2-Ethylamino-3-(1H-indol-3-yl)-propionic acid benzyl ester
CID 10041813
(3,5-dimethylphenyl)methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10064734
Cbz-D-Trp-Phe-D-Trp-OBn
CID 15755330
Benzyloxycarbonyl-Phe-D-Trp-D-Trp-amine
CID 15755336

Frequently Asked Questions

What is the IUPAC name of [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate?
The IUPAC name of [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate (CID 57296456) is [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate.
What is the SMILES notation for [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate?
The canonical SMILES for [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate is O=C(CC(Cc1ccccc1)c1c[nH]c2ccccc12)OCc1c(CSCc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate?
The InChIKey is UYXGFWZPAAFMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O2S/c38-35(20-27(19-25-11-3-1-4-12-25)30-21-36-32-17-9-7-15-28(30)32)39-22-31-29-16-8-10-18-33(29)37-34(31)24-40-23-26-13-5-2-6-14-26/h1-18,21,27,36-37H,19-20,22-24H2.
What are the key properties of [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate?
[2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate has a molecular weight of 544.72 g/mol, XLogP of 8.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylsulfanylmethyl)-1H-indol-3-yl]methyl 3-(1H-indol-3-yl)-4-phenylbutanoate is sourced from PubChem (CID 57296456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).