methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate

C37H32N2O2 — CID 57340933

IUPACmethyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate
SMILESCOC(=O)[C@](c1ccccc1)(c1cn(Cc2ccccc2)c2ccccc12)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C37H32N2O2/c1-41-36(40)37(30-20-10-4-11-21-30,35(29-18-8-3-9-19-29)38-31-22-12-5-13-23-31)33-27-39(26-28-16-6-2-7-17-28)34-25-15-14-24-32(33)34/h2-25,27,35,38H,26H2,1H3/t35-,37-/m1/s1
InChIKeyNWSIOIPDZHNDEZ-ZEEKBPLESA-N
MW536.68 g/mol
LogP8.00
Rot. Bonds9

About methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate

methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate (PubChem CID 57340933) has the molecular formula C37H32N2O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate
PubChem CID57340933
Molecular FormulaC37H32N2O2
Molecular Weight536.68 g/mol
Exact Mass536.25
IUPAC Namemethyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate
SMILESCOC(=O)[C@](c1ccccc1)(c1cn(Cc2ccccc2)c2ccccc12)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C37H32N2O2/c1-41-36(40)37(30-20-10-4-11-21-30,35(29-18-8-3-9-19-29)38-31-22-12-5-13-23-31)33-27-39(26-28-16-6-2-7-17-28)34-25-15-14-24-32(33)34/h2-25,27,35,38H,26H2,1H3/t35-,37-/m1/s1
InChIKeyNWSIOIPDZHNDEZ-ZEEKBPLESA-N
XLogP8.00
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
TRPM8 antagonist 2
CID 57055437
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
2-(1-dodecyl-1H-indol-3-yl)acetic acid
CID 44577010
Methyl Na,Na-dibenzyl-D-tryptophanate
CID 11350053
DL-Methyl Na,Na-dibenzyltryptophanate
CID 72812064
2,2-Bis(3,3'-indolyl)-isocaproic acid
CID 10641320
5-Adamantyl-IAA
CID 154703793
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 16331142

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate?
The IUPAC name of methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate (CID 57340933) is methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate is COC(=O)[C@](c1ccccc1)(c1cn(Cc2ccccc2)c2ccccc12)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate?
The InChIKey is NWSIOIPDZHNDEZ-ZEEKBPLESA-N. The full InChI is InChI=1S/C37H32N2O2/c1-41-36(40)37(30-20-10-4-11-21-30,35(29-18-8-3-9-19-29)38-31-22-12-5-13-23-31)33-27-39(26-28-16-6-2-7-17-28)34-25-15-14-24-32(33)34/h2-25,27,35,38H,26H2,1H3/t35-,37-/m1/s1.
What are the key properties of methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate?
methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate has a molecular weight of 536.68 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-anilino-2-(1-benzylindol-3-yl)-2,3-diphenylpropanoate is sourced from PubChem (CID 57340933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).