3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid

C15H18N2O4 — CID 138048367

IUPAC3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid
SMILESCc1cccc2c(CC(=O)NCC(O)CC(=O)O)c[nH]c12
InChIInChI=1S/C15H18N2O4/c1-9-3-2-4-12-10(7-17-15(9)12)5-13(19)16-8-11(18)6-14(20)21/h2-4,7,11,17-18H,5-6,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyJXPUOUIZXAYUCO-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.97
Rot. Bonds6

About 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid

3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid (PubChem CID 138048367) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid
PubChem CID138048367
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid
SMILESCc1cccc2c(CC(=O)NCC(O)CC(=O)O)c[nH]c12
InChIInChI=1S/C15H18N2O4/c1-9-3-2-4-12-10(7-17-15(9)12)5-13(19)16-8-11(18)6-14(20)21/h2-4,7,11,17-18H,5-6,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyJXPUOUIZXAYUCO-UHFFFAOYSA-N
XLogP0.97
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 119225264
3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119211734
2-[methyl-[2-(7-methyl-1H-indol-3-yl)acetyl]amino]acetic acid
CID 110836002
3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid
CID 119170480
N-[(2-hydroxycyclopentyl)methyl]-2-(7-methyl-1H-indol-3-yl)acetamide
CID 111471037
3-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-phenylpropanamide
CID 119951412
2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid
CID 119215017
2-(7-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110849461
3-[[2-(7-methyl-1H-indol-3-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190241
N,N-diethyl-2-(7-methyl-1H-indol-3-yl)acetamide
CID 110855149
2-(7-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 24802312
2-(7-methyl-1H-indol-3-yl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)acetamide
CID 75373208

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid (CID 138048367) is 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid is Cc1cccc2c(CC(=O)NCC(O)CC(=O)O)c[nH]c12.
What is the InChIKey of 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid?
The InChIKey is JXPUOUIZXAYUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9-3-2-4-12-10(7-17-15(9)12)5-13(19)16-8-11(18)6-14(20)21/h2-4,7,11,17-18H,5-6,8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid?
3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 138048367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).