3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid

C16H20N2O4 — CID 120524391

IUPAC3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1cccc2[nH]cc(CC(=O)N(C)CC(C)C(=O)O)c12
InChIInChI=1S/C16H20N2O4/c1-10(16(20)21)9-18(2)14(19)7-11-8-17-12-5-4-6-13(22-3)15(11)12/h4-6,8,10,17H,7,9H2,1-3H3,(H,20,21)
InChIKeyFTBMQJBGPDPJJL-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.90
Rot. Bonds6

About 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid

3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 120524391) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID120524391
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1cccc2[nH]cc(CC(=O)N(C)CC(C)C(=O)O)c12
InChIInChI=1S/C16H20N2O4/c1-10(16(20)21)9-18(2)14(19)7-11-8-17-12-5-4-6-13(22-3)15(11)12/h4-6,8,10,17H,7,9H2,1-3H3,(H,20,21)
InChIKeyFTBMQJBGPDPJJL-UHFFFAOYSA-N
XLogP1.90
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 119228729
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 120525846
2-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 120523694
N-(1-hydroxypropan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005911
3-[[2-(6-fluoro-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228796
4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 120537179
[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate
CID 166106979
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
N-(1-hydroxybutan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005854
N-(1-hydroxy-4-methylpentan-3-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110007526
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 132988764

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid (CID 120524391) is 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid is COc1cccc2[nH]cc(CC(=O)N(C)CC(C)C(=O)O)c12.
What is the InChIKey of 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is FTBMQJBGPDPJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(16(20)21)9-18(2)14(19)7-11-8-17-12-5-4-6-13(22-3)15(11)12/h4-6,8,10,17H,7,9H2,1-3H3,(H,20,21).
What are the key properties of 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid?
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120524391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).