3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid

C18H16N2O3 — CID 71101750

IUPAC3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(O)ccc1N/C=C/c1c[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H16N2O3/c1-11-8-14(21)3-5-16(11)19-7-6-13-10-20-17-4-2-12(18(22)23)9-15(13)17/h2-10,19-21H,1H3,(H,22,23)/b7-6+
InChIKeyQCKSOEIMAABXEY-VOTSOKGWSA-N
MW308.34 g/mol
LogP3.96
Rot. Bonds4

About 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid

3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid (PubChem CID 71101750) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid
PubChem CID71101750
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(O)ccc1N/C=C/c1c[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H16N2O3/c1-11-8-14(21)3-5-16(11)19-7-6-13-10-20-17-4-2-12(18(22)23)9-15(13)17/h2-10,19-21H,1H3,(H,22,23)/b7-6+
InChIKeyQCKSOEIMAABXEY-VOTSOKGWSA-N
XLogP3.96
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid (CID 71101750) is 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid is Cc1cc(O)ccc1N/C=C/c1c[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid?
The InChIKey is QCKSOEIMAABXEY-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-8-14(21)3-5-16(11)19-7-6-13-10-20-17-4-2-12(18(22)23)9-15(13)17/h2-10,19-21H,1H3,(H,22,23)/b7-6+.
What are the key properties of 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid?
3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-hydroxy-2-methylanilino)ethenyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 71101750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).