(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid

C17H20N2O4 — CID 120692677

IUPAC(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1c[nH]c2ccc(OC)cc12)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-3-4-5-15(17(21)22)19-16(20)8-11-10-18-14-7-6-12(23-2)9-13(11)14/h3-4,6-7,9-10,15,18H,5,8H2,1-2H3,(H,19,20)(H,21,22)/b4-3+
InChIKeyHYFVSHXKSJQXQH-ONEGZZNKSA-N
MW316.36 g/mol
LogP2.25
Rot. Bonds7

About (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid (PubChem CID 120692677) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid
PubChem CID120692677
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1c[nH]c2ccc(OC)cc12)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-3-4-5-15(17(21)22)19-16(20)8-11-10-18-14-7-6-12(23-2)9-13(11)14/h3-4,6-7,9-10,15,18H,5,8H2,1-2H3,(H,19,20)(H,21,22)/b4-3+
InChIKeyHYFVSHXKSJQXQH-ONEGZZNKSA-N
XLogP2.25
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid with MolForge

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Related Compounds

2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
(2S)-2-[[2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694580
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
N-(2-hydroxypropyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 78872247
N-(4-bromophenyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209668
2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
CID 86985615
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
N-(3-hydroxybutyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 111433362
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120692557
2-(5-methoxy-1H-indol-3-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 113209591

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid (CID 120692677) is (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cc1c[nH]c2ccc(OC)cc12)C(=O)O.
What is the InChIKey of (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid?
The InChIKey is HYFVSHXKSJQXQH-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-4-5-15(17(21)22)19-16(20)8-11-10-18-14-7-6-12(23-2)9-13(11)14/h3-4,6-7,9-10,15,18H,5,8H2,1-2H3,(H,19,20)(H,21,22)/b4-3+.
What are the key properties of (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).