(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid

C15H17NO2 — CID 82279146

IUPAC(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid
SMILESCCc1cccc2c(/C(C)=C/C(=O)O)c(C)[nH]c12
InChIInChI=1S/C15H17NO2/c1-4-11-6-5-7-12-14(9(2)8-13(17)18)10(3)16-15(11)12/h5-8,16H,4H2,1-3H3,(H,17,18)/b9-8+
InChIKeyRLIBWWFMCVGYOB-CMDGGOBGSA-N
MW243.31 g/mol
LogP3.53
Rot. Bonds3

About (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid

(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid (PubChem CID 82279146) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid
PubChem CID82279146
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid
SMILESCCc1cccc2c(/C(C)=C/C(=O)O)c(C)[nH]c12
InChIInChI=1S/C15H17NO2/c1-4-11-6-5-7-12-14(9(2)8-13(17)18)10(3)16-15(11)12/h5-8,16H,4H2,1-3H3,(H,17,18)/b9-8+
InChIKeyRLIBWWFMCVGYOB-CMDGGOBGSA-N
XLogP3.53
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid (CID 82279146) is (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid is CCc1cccc2c(/C(C)=C/C(=O)O)c(C)[nH]c12.
What is the InChIKey of (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid?
The InChIKey is RLIBWWFMCVGYOB-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-11-6-5-7-12-14(9(2)8-13(17)18)10(3)16-15(11)12/h5-8,16H,4H2,1-3H3,(H,17,18)/b9-8+.
What are the key properties of (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid?
(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid has a molecular weight of 243.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid is sourced from PubChem (CID 82279146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).