methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate

C31H27BrN2O2 — CID 57340932

IUPACmethyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate
SMILESCOC(=O)[C@](c1ccccc1)(c1cn(C)c2ccccc12)[C@H](Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C31H27BrN2O2/c1-34-21-27(26-18-9-10-19-28(26)34)31(30(35)36-2,23-13-5-3-6-14-23)29(22-12-11-15-24(32)20-22)33-25-16-7-4-8-17-25/h3-21,29,33H,1-2H3/t29-,31-/m1/s1
InChIKeyDCBZDXJMISUROI-BVRKHOPBSA-N
MW539.47 g/mol
LogP7.25
Rot. Bonds7

About methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate

methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate (PubChem CID 57340932) has the molecular formula C31H27BrN2O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate
PubChem CID57340932
Molecular FormulaC31H27BrN2O2
Molecular Weight539.47 g/mol
Exact Mass538.13
IUPAC Namemethyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate
SMILESCOC(=O)[C@](c1ccccc1)(c1cn(C)c2ccccc12)[C@H](Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C31H27BrN2O2/c1-34-21-27(26-18-9-10-19-28(26)34)31(30(35)36-2,23-13-5-3-6-14-23)29(22-12-11-15-24(32)20-22)33-25-16-7-4-8-17-25/h3-21,29,33H,1-2H3/t29-,31-/m1/s1
InChIKeyDCBZDXJMISUROI-BVRKHOPBSA-N
XLogP7.25
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate with MolForge

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Related Compounds

5-Bromo-3-indoleacetic acid
CID 96734
Methyl 2-(6-bromo-1H-indol-3-yl)acetate
CID 11644701
ethyl 2-(6-bromo-1H-indol-3-yl)acetate
CID 16099889
methyl 3-(dimethylamino)-2-(1H-indol-3-yl)propanoate
CID 44376518
methyl 3-amino-2-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride
CID 49861156
3-amino-2-(5-bromo-1H-indol-3-yl)propanoic acid;hydrochloride
CID 49861157
ethyl 3-amino-2-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride
CID 49861164
ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate
CID 177376158
ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate
CID 177376159
2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid
CID 177376162
2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid
CID 177376163
Ethyl 5-Bromoindole-3-acetate
CID 68751085

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate (CID 57340932) is methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate is COC(=O)[C@](c1ccccc1)(c1cn(C)c2ccccc12)[C@H](Nc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate?
The InChIKey is DCBZDXJMISUROI-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H27BrN2O2/c1-34-21-27(26-18-9-10-19-28(26)34)31(30(35)36-2,23-13-5-3-6-14-23)29(22-12-11-15-24(32)20-22)33-25-16-7-4-8-17-25/h3-21,29,33H,1-2H3/t29-,31-/m1/s1.
What are the key properties of methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate?
methyl (2R,3R)-3-anilino-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate has a molecular weight of 539.47 g/mol, XLogP of 7.25, 7 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-3-(3-bromophenyl)-2-(1-methylindol-3-yl)-2-phenylpropanoate is sourced from PubChem (CID 57340932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).