(E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid

C17H21NO4 — CID 10518533

IUPAC(E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid
SMILESCCn1c(C)c(C)c2c(/C=C(\C)C(=O)O)cc(OC)c(O)c21
InChIInChI=1S/C17H21NO4/c1-6-18-11(4)10(3)14-12(7-9(2)17(20)21)8-13(22-5)16(19)15(14)18/h7-8,19H,6H2,1-5H3,(H,20,21)/b9-7+
InChIKeyPOGMMHBTMURTPK-VQHVLOKHSA-N
MW303.36 g/mol
LogP3.48
Rot. Bonds4

About (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid

(E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid (PubChem CID 10518533) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid
PubChem CID10518533
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid
SMILESCCn1c(C)c(C)c2c(/C=C(\C)C(=O)O)cc(OC)c(O)c21
InChIInChI=1S/C17H21NO4/c1-6-18-11(4)10(3)14-12(7-9(2)17(20)21)8-13(22-5)16(19)15(14)18/h7-8,19H,6H2,1-5H3,(H,20,21)/b9-7+
InChIKeyPOGMMHBTMURTPK-VQHVLOKHSA-N
XLogP3.48
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid (CID 10518533) is (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid is CCn1c(C)c(C)c2c(/C=C(\C)C(=O)O)cc(OC)c(O)c21.
What is the InChIKey of (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid?
The InChIKey is POGMMHBTMURTPK-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H21NO4/c1-6-18-11(4)10(3)14-12(7-9(2)17(20)21)8-13(22-5)16(19)15(14)18/h7-8,19H,6H2,1-5H3,(H,20,21)/b9-7+.
What are the key properties of (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid?
(E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 10518533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).