methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate

C38H33BrN2O2 — CID 71465493

IUPACmethyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@](c1ccc(Br)cc1)(c1cn(C)c2cc(-c3ccccc3)ccc12)[C@@H](Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C38H33BrN2O2/c1-26-11-10-16-32(23-26)40-36(28-14-8-5-9-15-28)38(37(42)43-3,30-18-20-31(39)21-19-30)34-25-41(2)35-24-29(17-22-33(34)35)27-12-6-4-7-13-27/h4-25,36,40H,1-3H3/t36-,38+/m0/s1
InChIKeyKBJDPJCWNZRDOG-KLESUSOLSA-N
MW629.60 g/mol
LogP9.23
Rot. Bonds8

About methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate

methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate (PubChem CID 71465493) has the molecular formula C38H33BrN2O2 and a molecular weight of 629.60 g/mol. Its IUPAC name is methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate
PubChem CID71465493
Molecular FormulaC38H33BrN2O2
Molecular Weight629.60 g/mol
Exact Mass628.17
IUPAC Namemethyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@](c1ccc(Br)cc1)(c1cn(C)c2cc(-c3ccccc3)ccc12)[C@@H](Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C38H33BrN2O2/c1-26-11-10-16-32(23-26)40-36(28-14-8-5-9-15-28)38(37(42)43-3,30-18-20-31(39)21-19-30)34-25-41(2)35-24-29(17-22-33(34)35)27-12-6-4-7-13-27/h4-25,36,40H,1-3H3/t36-,38+/m0/s1
InChIKeyKBJDPJCWNZRDOG-KLESUSOLSA-N
XLogP9.23
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.60
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate
CID 163509248
methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate
CID 132600625
methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
CID 60994076
2-(4-bromophenyl)-2-(3-methylanilino)acetic acid
CID 54890845
methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate
CID 102236969
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate
CID 135025787
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
N-(3-methylphenyl)-2-phenylindolizine-8-carboxamide
CID 13400564
3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanoic acid
CID 3542496

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate (CID 71465493) is methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate is COC(=O)[C@](c1ccc(Br)cc1)(c1cn(C)c2cc(-c3ccccc3)ccc12)[C@@H](Nc1cccc(C)c1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate?
The InChIKey is KBJDPJCWNZRDOG-KLESUSOLSA-N. The full InChI is InChI=1S/C38H33BrN2O2/c1-26-11-10-16-32(23-26)40-36(28-14-8-5-9-15-28)38(37(42)43-3,30-18-20-31(39)21-19-30)34-25-41(2)35-24-29(17-22-33(34)35)27-12-6-4-7-13-27/h4-25,36,40H,1-3H3/t36-,38+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate?
methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate has a molecular weight of 629.60 g/mol, XLogP of 9.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 71465493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).