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

C14H15NO3 — CID 82279144

IUPAC(E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid
SMILESCOc1cccc2[nH]c(C)c(/C(C)=C/C(=O)O)c12
InChIInChI=1S/C14H15NO3/c1-8(7-12(16)17)13-9(2)15-10-5-4-6-11(18-3)14(10)13/h4-7,15H,1-3H3,(H,16,17)/b8-7+
InChIKeyMBEJCSHQYMLXRM-BQYQJAHWSA-N
MW245.28 g/mol
LogP2.97
Rot. Bonds3

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

(E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid (PubChem CID 82279144) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid
PubChem CID82279144
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid
SMILESCOc1cccc2[nH]c(C)c(/C(C)=C/C(=O)O)c12
InChIInChI=1S/C14H15NO3/c1-8(7-12(16)17)13-9(2)15-10-5-4-6-11(18-3)14(10)13/h4-7,15H,1-3H3,(H,16,17)/b8-7+
InChIKeyMBEJCSHQYMLXRM-BQYQJAHWSA-N
XLogP2.97
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 143294111
1-(4-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82279193
(E)-3-(4-methoxy-1H-indol-3-yl)but-2-enoic acid
CID 82277542
N,N-diethyl-4-methoxy-2-methyl-1H-indole-3-carboxamide
CID 110855129
5-methoxy-2,3-dimethyl-1H-quinolin-4-one
CID 119083522
N-cyclopentyl-4-methoxy-2-methyl-1H-indole-3-carboxamide
CID 110848681
3,4-dihydro-1H-isoquinolin-2-yl-(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 110852347
4-hydroxy-5-methoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 68862785
4-methoxy-2-methyl-N-quinolin-8-yl-1H-indole-3-carboxamide
CID 110863455
ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
CID 154727990
4-fluoro-N-(2-methoxyphenyl)-2-methyl-1H-indole-3-carboxamide
CID 110859828
7-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 65335303

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid (CID 82279144) is (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid is COc1cccc2[nH]c(C)c(/C(C)=C/C(=O)O)c12.
What is the InChIKey of (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid?
The InChIKey is MBEJCSHQYMLXRM-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8(7-12(16)17)13-9(2)15-10-5-4-6-11(18-3)14(10)13/h4-7,15H,1-3H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid?
(E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid is sourced from PubChem (CID 82279144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).