2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid

C14H15BrN2O3 — CID 119225645

IUPAC2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
SMILESCc1c(Br)c2ccccc2n1CC(=O)NC(C)C(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-8(14(19)20)16-12(18)7-17-9(2)13(15)10-5-3-4-6-11(10)17/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyJCHIEGNOTWLOPA-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.30
Rot. Bonds4

About 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid

2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid (PubChem CID 119225645) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
PubChem CID119225645
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
SMILESCc1c(Br)c2ccccc2n1CC(=O)NC(C)C(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-8(14(19)20)16-12(18)7-17-9(2)13(15)10-5-3-4-6-11(10)17/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyJCHIEGNOTWLOPA-UHFFFAOYSA-N
XLogP2.30
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea
CID 47383615
2-(3-bromo-2-methylindol-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 71939768
2-(3-bromo-2-methylindol-1-yl)-N-[2-(methanesulfonamido)phenyl]acetamide
CID 52714750
2-(3-bromo-2-methylindol-1-yl)-N-(2-methyl-3-nitrophenyl)acetamide
CID 60548874
2-(3-bromo-2-methylindol-1-yl)-N-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]acetamide
CID 97002140
1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one
CID 107507755
2-(3-bromo-2-methylindol-1-yl)-1-(2-chlorophenyl)ethanone
CID 63568306
2-(3-bromo-2-methylindol-1-yl)propanoic acid
CID 62828881
2-(3-bromo-2-methylindol-1-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 47049057
2-(3-bromo-2-methylindol-1-yl)-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 55853850
N-(1H-benzimidazol-2-ylmethyl)-2-(3-bromo-2-methylindol-1-yl)acetamide
CID 60520299
2-(3-bromo-2-methylindol-1-yl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78901896

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid (CID 119225645) is 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid is Cc1c(Br)c2ccccc2n1CC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is JCHIEGNOTWLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-8(14(19)20)16-12(18)7-17-9(2)13(15)10-5-3-4-6-11(10)17/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid?
2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119225645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).