(E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid

C22H23NO2 — CID 59031701

IUPAC(E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(C)c(-c2ccc3[nH]c(C)c(C)c3c2)cc1C)C(=O)O
InChIInChI=1S/C22H23NO2/c1-12-10-19(13(2)8-18(12)9-14(3)22(24)25)17-6-7-21-20(11-17)15(4)16(5)23-21/h6-11,23H,1-5H3,(H,24,25)/b14-9+
InChIKeyIJRGLEHRCCLEJS-NTEUORMPSA-N
MW333.43 g/mol
LogP5.56
Rot. Bonds3

About (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid (PubChem CID 59031701) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
PubChem CID59031701
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(C)c(-c2ccc3[nH]c(C)c(C)c3c2)cc1C)C(=O)O
InChIInChI=1S/C22H23NO2/c1-12-10-19(13(2)8-18(12)9-14(3)22(24)25)17-6-7-21-20(11-17)15(4)16(5)23-21/h6-11,23H,1-5H3,(H,24,25)/b14-9+
InChIKeyIJRGLEHRCCLEJS-NTEUORMPSA-N
XLogP5.56
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid (CID 59031701) is (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(C)c(-c2ccc3[nH]c(C)c(C)c3c2)cc1C)C(=O)O.
What is the InChIKey of (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is IJRGLEHRCCLEJS-NTEUORMPSA-N. The full InChI is InChI=1S/C22H23NO2/c1-12-10-19(13(2)8-18(12)9-14(3)22(24)25)17-6-7-21-20(11-17)15(4)16(5)23-21/h6-11,23H,1-5H3,(H,24,25)/b14-9+.
What are the key properties of (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 333.43 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59031701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).