methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate

C32H30N2O2 — CID 163509248

IUPACmethyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate
SMILESCOC(=O)[C@](c1ccccc1)(c1cn(C)c2ccc(C)cc12)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N2O2/c1-23-19-20-29-27(21-23)28(22-34(29)2)32(31(35)36-3,25-15-9-5-10-16-25)30(24-13-7-4-8-14-24)33-26-17-11-6-12-18-26/h4-22,30,33H,1-3H3/t30?,32-/m1/s1
InChIKeyDBGJEXVYOWVMKC-BDJZEIKTSA-N
MW474.60 g/mol
LogP6.80
Rot. Bonds7

About methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate

methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate (PubChem CID 163509248) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate
PubChem CID163509248
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Namemethyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate
SMILESCOC(=O)[C@](c1ccccc1)(c1cn(C)c2ccc(C)cc12)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N2O2/c1-23-19-20-29-27(21-23)28(22-34(29)2)32(31(35)36-3,25-15-9-5-10-16-25)30(24-13-7-4-8-14-24)33-26-17-11-6-12-18-26/h4-22,30,33H,1-3H3/t30?,32-/m1/s1
InChIKeyDBGJEXVYOWVMKC-BDJZEIKTSA-N
XLogP6.80
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate
CID 71465493
methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate
CID 132600625
methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate
CID 132600631
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134
methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate
CID 101139046
N,1,5-trimethylindole-3-carboxamide
CID 25149961
3-(1,5-dimethylindol-3-yl)sulfanyl-1,5-dimethylindole
CID 138983603
methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
CID 101458793
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanoic acid
CID 3542496
methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 73441193
1,5-dimethylindole-3-carboxamide
CID 119084556

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate?
The IUPAC name of methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate (CID 163509248) is methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate.
What is the SMILES notation for methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate?
The canonical SMILES for methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate is COC(=O)[C@](c1ccccc1)(c1cn(C)c2ccc(C)cc12)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate?
The InChIKey is DBGJEXVYOWVMKC-BDJZEIKTSA-N. The full InChI is InChI=1S/C32H30N2O2/c1-23-19-20-29-27(21-23)28(22-34(29)2)32(31(35)36-3,25-15-9-5-10-16-25)30(24-13-7-4-8-14-24)33-26-17-11-6-12-18-26/h4-22,30,33H,1-3H3/t30?,32-/m1/s1.
What are the key properties of methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate?
methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate has a molecular weight of 474.60 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate is sourced from PubChem (CID 163509248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).