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

C22H21BrN2O4 — CID 2424660

IUPACmethyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O4/c1-29-22(28)19(12-15-13-24-18-5-3-2-4-17(15)18)25-21(27)11-10-20(26)14-6-8-16(23)9-7-14/h2-9,13,19,24H,10-12H2,1H3,(H,25,27)/t19-/m1/s1
InChIKeyNYRJZFFUKHHAIK-LJQANCHMSA-N
MW457.32 g/mol
LogP3.79
Rot. Bonds8

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

methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2424660) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2424660
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Namemethyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O4/c1-29-22(28)19(12-15-13-24-18-5-3-2-4-17(15)18)25-21(27)11-10-20(26)14-6-8-16(23)9-7-14/h2-9,13,19,24H,10-12H2,1H3,(H,25,27)/t19-/m1/s1
InChIKeyNYRJZFFUKHHAIK-LJQANCHMSA-N
XLogP3.79
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 2424660) is methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is NYRJZFFUKHHAIK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-29-22(28)19(12-15-13-24-18-5-3-2-4-17(15)18)25-21(27)11-10-20(26)14-6-8-16(23)9-7-14/h2-9,13,19,24H,10-12H2,1H3,(H,25,27)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 457.32 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2424660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).