2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid

C16H17NO4 — CID 173299355

IUPAC2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid
SMILESCOC(=CC=Cc1cc2cc(OC)ccc2n1C)C(=O)O
InChIInChI=1S/C16H17NO4/c1-17-12(5-4-6-15(21-3)16(18)19)9-11-10-13(20-2)7-8-14(11)17/h4-10H,1-3H3,(H,18,19)
InChIKeyXSOLSDYOMLEJAN-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.82
Rot. Bonds5

About 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid

2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid (PubChem CID 173299355) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid
PubChem CID173299355
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid
SMILESCOC(=CC=Cc1cc2cc(OC)ccc2n1C)C(=O)O
InChIInChI=1S/C16H17NO4/c1-17-12(5-4-6-15(21-3)16(18)19)9-11-10-13(20-2)7-8-14(11)17/h4-10H,1-3H3,(H,18,19)
InChIKeyXSOLSDYOMLEJAN-UHFFFAOYSA-N
XLogP2.82
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-methoxy-1-methylindole
CID 102039910
N-(1-aminopropan-2-yl)-5-methoxy-1-methylindole-2-carboxamide
CID 110833437
5-methoxy-1-methyl-N-phenylindole-2-carboxamide
CID 10707870
N-(6-methoxy-1-methyl-2-oxoquinolin-3-yl)benzamide
CID 101228890
5-(5-methoxy-1-methylindol-2-yl)-1H-pyrrole-2-carboxylic acid
CID 115110214
(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate
CID 7070170
methyl 2-methoxy-5-(5-methoxy-1H-indol-2-yl)penta-2,4-dienoate
CID 54063713
3-(5-methoxy-1-methylindol-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 115107842
(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid
CID 19610387
N-(3-acetamidophenyl)-5-methoxy-1-methylindole-2-carboxamide
CID 110861255
2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
CID 4868507
5-methoxy-1-methyl-N-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]indole-2-carboxamide
CID 97130600

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid?
The IUPAC name of 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid (CID 173299355) is 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid is COC(=CC=Cc1cc2cc(OC)ccc2n1C)C(=O)O.
What is the InChIKey of 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid?
The InChIKey is XSOLSDYOMLEJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-17-12(5-4-6-15(21-3)16(18)19)9-11-10-13(20-2)7-8-14(11)17/h4-10H,1-3H3,(H,18,19).
What are the key properties of 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid?
2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(5-methoxy-1-methylindol-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 173299355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).