4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid

C16H20N2O4 — CID 120537179

IUPAC4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCOc1cccc2[nH]cc(CC(=O)NCC(C)CC(=O)O)c12
InChIInChI=1S/C16H20N2O4/c1-10(6-15(20)21)8-18-14(19)7-11-9-17-12-4-3-5-13(22-2)16(11)12/h3-5,9-10,17H,6-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQWXFIULBXFEFEO-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.95
Rot. Bonds7

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

4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 120537179) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID120537179
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCOc1cccc2[nH]cc(CC(=O)NCC(C)CC(=O)O)c12
InChIInChI=1S/C16H20N2O4/c1-10(6-15(20)21)8-18-14(19)7-11-9-17-12-4-3-5-13(22-2)16(11)12/h3-5,9-10,17H,6-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQWXFIULBXFEFEO-UHFFFAOYSA-N
XLogP1.95
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-(3-hydroxypropyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005848
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-[(2S)-3-(dimethylamino)-2-methylpropyl]-2-(4-ethoxy-1H-indol-3-yl)acetamide
CID 125143497
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110009904
N-(1-cyclopropyl-3-hydroxypropyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110007760
2-hydroxy-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 110003288
N-(2-fluorophenyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110858538
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120524391

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid (CID 120537179) is 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid is COc1cccc2[nH]cc(CC(=O)NCC(C)CC(=O)O)c12.
What is the InChIKey of 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is QWXFIULBXFEFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(6-15(20)21)8-18-14(19)7-11-9-17-12-4-3-5-13(22-2)16(11)12/h3-5,9-10,17H,6-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 120537179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).