(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid

C13H13NO2 — CID 116866024

IUPAC(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid
SMILESCc1[nH]c2ccccc2c1C/C=C/C(=O)O
InChIInChI=1S/C13H13NO2/c1-9-10(6-4-8-13(15)16)11-5-2-3-7-12(11)14-9/h2-5,7-8,14H,6H2,1H3,(H,15,16)/b8-4+
InChIKeyGPHCCGXCTSSMIE-XBXARRHUSA-N
MW215.25 g/mol
LogP2.66
Rot. Bonds3

About (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid

(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid (PubChem CID 116866024) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid
PubChem CID116866024
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid
SMILESCc1[nH]c2ccccc2c1C/C=C/C(=O)O
InChIInChI=1S/C13H13NO2/c1-9-10(6-4-8-13(15)16)11-5-2-3-7-12(11)14-9/h2-5,7-8,14H,6H2,1H3,(H,15,16)/b8-4+
InChIKeyGPHCCGXCTSSMIE-XBXARRHUSA-N
XLogP2.66
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-2-(2-methyl-1H-indol-3-yl)acetamide
CID 110702447
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
N-[(2-methyl-1H-indol-3-yl)methyl]-2-phenoxyacetamide
CID 110782317
3-ethyl-2-methyl-1H-indole;propane
CID 156727003
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
3-(3-chloropropyl)-2-methyl-1H-indole
CID 13022442
N'-methyl-4-(2-methyl-1H-indol-3-yl)butanehydrazide
CID 116846510
phenyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782331
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
4-amino-N-[(2-methyl-1H-indol-3-yl)methyl]butanamide
CID 115155288

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid (CID 116866024) is (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid is Cc1[nH]c2ccccc2c1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid?
The InChIKey is GPHCCGXCTSSMIE-XBXARRHUSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-10(6-4-8-13(15)16)11-5-2-3-7-12(11)14-9/h2-5,7-8,14H,6H2,1H3,(H,15,16)/b8-4+.
What are the key properties of (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid?
(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid is sourced from PubChem (CID 116866024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).