methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate

C22H23BrN2O3 — CID 95774545

IUPACmethyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate
SMILESCOC(=O)[C@@](C)(c1ccc(Br)cc1)N(C)C(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C22H23BrN2O3/c1-22(21(27)28-3,16-9-11-17(23)12-10-16)25(2)20(26)13-8-15-14-24-19-7-5-4-6-18(15)19/h4-7,9-12,14,24H,8,13H2,1-3H3/t22-/m1/s1
InChIKeyVJSSVCREOLZRRO-JOCHJYFZSA-N
MW443.34 g/mol
LogP4.41
Rot. Bonds6

About methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate

methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate (PubChem CID 95774545) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate
PubChem CID95774545
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Namemethyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate
SMILESCOC(=O)[C@@](C)(c1ccc(Br)cc1)N(C)C(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C22H23BrN2O3/c1-22(21(27)28-3,16-9-11-17(23)12-10-16)25(2)20(26)13-8-15-14-24-19-7-5-4-6-18(15)19/h4-7,9-12,14,24H,8,13H2,1-3H3/t22-/m1/s1
InChIKeyVJSSVCREOLZRRO-JOCHJYFZSA-N
XLogP4.41
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromophenyl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 55716276
N-[2-(4-bromophenoxy)ethyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 27811332
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
N-carbamoyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 123961243
N-(2-hydroxyethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 60652678
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(1H-indol-3-yl)propanamide
CID 79380294
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 23938574
3-(1H-indol-3-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 134054534
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
2-(4-bromophenyl)-N-(1H-indol-3-ylmethyl)propan-2-amine
CID 62330459
dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
CID 146165215

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate?
The IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate (CID 95774545) is methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate?
The canonical SMILES for methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate is COC(=O)[C@@](C)(c1ccc(Br)cc1)N(C)C(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate?
The InChIKey is VJSSVCREOLZRRO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-22(21(27)28-3,16-9-11-17(23)12-10-16)25(2)20(26)13-8-15-14-24-19-7-5-4-6-18(15)19/h4-7,9-12,14,24H,8,13H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate?
methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate has a molecular weight of 443.34 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-bromophenyl)-2-[3-(1H-indol-3-yl)propanoyl-methylamino]propanoate is sourced from PubChem (CID 95774545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).