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

C15H18N2O4 — CID 120525846

IUPAC3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCOc1cccc2[nH]cc(CC(=O)NCC(C)C(=O)O)c12
InChIInChI=1S/C15H18N2O4/c1-9(15(19)20)7-17-13(18)6-10-8-16-11-4-3-5-12(21-2)14(10)11/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXIGZBRULEAJWDZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.56
Rot. Bonds6

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

3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 120525846) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID120525846
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCOc1cccc2[nH]cc(CC(=O)NCC(C)C(=O)O)c12
InChIInChI=1S/C15H18N2O4/c1-9(15(19)20)7-17-13(18)6-10-8-16-11-4-3-5-12(21-2)14(10)11/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXIGZBRULEAJWDZ-UHFFFAOYSA-N
XLogP1.56
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 120537179
2-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 120523694
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120524391
N-(3-hydroxypropyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005848
N-(1-hydroxypropan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005911
N-(1-hydroxybutan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005854
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110009904
N-(1-hydroxy-4-methylpentan-3-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110007526
N-(2-fluorophenyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110858538
N-[(2S)-3-(dimethylamino)-2-methylpropyl]-2-(4-ethoxy-1H-indol-3-yl)acetamide
CID 125143497
2-hydroxy-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 110003288
N-[(2S)-2-cyclopropyl-2-methoxyethyl]-2-(4-ethoxy-1H-indol-3-yl)acetamide
CID 125144179

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid (CID 120525846) is 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid is COc1cccc2[nH]cc(CC(=O)NCC(C)C(=O)O)c12.
What is the InChIKey of 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is XIGZBRULEAJWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(15(19)20)7-17-13(18)6-10-8-16-11-4-3-5-12(21-2)14(10)11/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid?
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 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]amino]-2-methylpropanoic acid is sourced from PubChem (CID 120525846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).