methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate

C50H42Br2N4O6 — CID 139042283

IUPACmethyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate
SMILESCOC(=O)[C@](CNC(=O)c1ccc(Br)cc1)(c1ccccc1)c1c[nH]c2ccccc12.COC(=O)[C@](CNC(=O)c1ccc(Br)cc1)(c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/2C25H21BrN2O3/c2*1-31-24(30)25(18-7-3-2-4-8-18,21-15-27-22-10-6-5-9-20(21)22)16-28-23(29)17-11-13-19(26)14-12-17/h2*2-15,27H,16H2,1H3,(H,28,29)/t2*25-/m11/s1
InChIKeyWPGHZRZZSSSZOD-PYZOFXEKSA-N
MW954.72 g/mol
LogP9.64
Rot. Bonds12

About methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate

methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate (PubChem CID 139042283) has the molecular formula C50H42Br2N4O6 and a molecular weight of 954.72 g/mol. Its IUPAC name is methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate
PubChem CID139042283
Molecular FormulaC50H42Br2N4O6
Molecular Weight954.72 g/mol
Exact Mass952.15
IUPAC Namemethyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate
SMILESCOC(=O)[C@](CNC(=O)c1ccc(Br)cc1)(c1ccccc1)c1c[nH]c2ccccc12.COC(=O)[C@](CNC(=O)c1ccc(Br)cc1)(c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/2C25H21BrN2O3/c2*1-31-24(30)25(18-7-3-2-4-8-18,21-15-27-22-10-6-5-9-20(21)22)16-28-23(29)17-11-13-19(26)14-12-17/h2*2-15,27H,16H2,1H3,(H,28,29)/t2*25-/m11/s1
InChIKeyWPGHZRZZSSSZOD-PYZOFXEKSA-N
XLogP9.64
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.72
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 42984097
4-bromo-N-[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]benzamide
CID 113085673
N-[2-(5-methoxy-1H-indol-3-yl)-2-methylpropyl]benzamide
CID 113084348
methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate
CID 95774545
2-(3-bromophenyl)-N-[2-(1H-indol-3-yl)-2-methylpropyl]acetamide
CID 113084108
N-[2-(4-bromophenyl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 55716276
N-[2-(1H-indol-3-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 113084102
N-(2-amino-2-methylpropyl)-4-bromobenzamide
CID 81482664
methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate
CID 115233577
[2-(1H-indol-3-yl)-2-methylpropyl]urea
CID 115168791

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate?
The IUPAC name of methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate (CID 139042283) is methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate.
What is the SMILES notation for methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate?
The canonical SMILES for methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate is COC(=O)[C@](CNC(=O)c1ccc(Br)cc1)(c1ccccc1)c1c[nH]c2ccccc12.COC(=O)[C@](CNC(=O)c1ccc(Br)cc1)(c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate?
The InChIKey is WPGHZRZZSSSZOD-PYZOFXEKSA-N. The full InChI is InChI=1S/2C25H21BrN2O3/c2*1-31-24(30)25(18-7-3-2-4-8-18,21-15-27-22-10-6-5-9-20(21)22)16-28-23(29)17-11-13-19(26)14-12-17/h2*2-15,27H,16H2,1H3,(H,28,29)/t2*25-/m11/s1.
What are the key properties of methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate?
methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate has a molecular weight of 954.72 g/mol, XLogP of 9.64, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate is sourced from PubChem (CID 139042283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).