3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid

C16H20N2O3 — CID 119233339

IUPAC3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
SMILESCc1cccc2c(CCC(=O)N(C)CCC(=O)O)c[nH]c12
InChIInChI=1S/C16H20N2O3/c1-11-4-3-5-13-12(10-17-16(11)13)6-7-14(19)18(2)9-8-15(20)21/h3-5,10,17H,6-9H2,1-2H3,(H,20,21)
InChIKeyCBXMZZSJVJVDHR-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.34
Rot. Bonds6

About 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid

3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid (PubChem CID 119233339) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
PubChem CID119233339
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
SMILESCc1cccc2c(CCC(=O)N(C)CCC(=O)O)c[nH]c12
InChIInChI=1S/C16H20N2O3/c1-11-4-3-5-13-12(10-17-16(11)13)6-7-14(19)18(2)9-8-15(20)21/h3-5,10,17H,6-9H2,1-2H3,(H,20,21)
InChIKeyCBXMZZSJVJVDHR-UHFFFAOYSA-N
XLogP2.34
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-methoxyethyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]acetic acid
CID 119189819
2-methyl-2-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 119200885
4-(7-methyl-1H-indol-3-yl)butan-2-one
CID 28806455
2-[methyl-[2-(7-methyl-1H-indol-3-yl)acetyl]amino]acetic acid
CID 110836002
3-[[2-(7-methyl-1H-indol-3-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190241
4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid
CID 122003467
2-(7-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 24802312
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
2-[[2-(7-methyl-1H-indol-3-yl)acetyl]-propylamino]acetic acid
CID 119205068
3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid
CID 119170480
N,N-diethyl-2-(7-methyl-1H-indol-3-yl)acetamide
CID 110855149
N-(2-hydroxyethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 60652678

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid (CID 119233339) is 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid is Cc1cccc2c(CCC(=O)N(C)CCC(=O)O)c[nH]c12.
What is the InChIKey of 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is CBXMZZSJVJVDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-4-3-5-13-12(10-17-16(11)13)6-7-14(19)18(2)9-8-15(20)21/h3-5,10,17H,6-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid?
3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119233339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).