2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid

C16H19BrN2O3 — CID 75117669

IUPAC2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cn1ccc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C16H19BrN2O3/c1-10(2)7-13(16(21)22)18-15(20)9-19-6-5-11-3-4-12(17)8-14(11)19/h3-6,8,10,13H,7,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyIIYSJZHCOIBGPU-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.02
Rot. Bonds6

About 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid

2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 75117669) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID75117669
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cn1ccc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C16H19BrN2O3/c1-10(2)7-13(16(21)22)18-15(20)9-19-6-5-11-3-4-12(17)8-14(11)19/h3-6,8,10,13H,7,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyIIYSJZHCOIBGPU-UHFFFAOYSA-N
XLogP3.02
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-bromoindol-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 116621827
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 75117800
2-(6-bromoindol-1-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 90489428
(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 39310431
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170165
2-(5-bromoindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40631420
2-[(2-indol-1-ylacetyl)amino]butanoic acid
CID 119223861
1-(6-bromoindol-1-yl)butan-2-one
CID 62039344
2-(6-bromoindol-1-yl)-N-(3-chlorophenyl)acetamide
CID 116621944
2-(7-bromo-4-oxoquinolin-1-yl)-N-propan-2-ylacetamide
CID 100739512
2-(6-aminoindol-1-yl)-N-butan-2-ylacetamide
CID 43308924

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid (CID 75117669) is 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Cn1ccc2ccc(Br)cc21)C(=O)O.
What is the InChIKey of 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is IIYSJZHCOIBGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-10(2)7-13(16(21)22)18-15(20)9-19-6-5-11-3-4-12(17)8-14(11)19/h3-6,8,10,13H,7,9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 367.24 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 75117669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).