5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid

C17H15NO6 — CID 110832255

IUPAC5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid
SMILESCOc1cc(OC)c2c(C=O)cn(Cc3ccc(C(=O)O)o3)c2c1
InChIInChI=1S/C17H15NO6/c1-22-12-5-13-16(15(6-12)23-2)10(9-19)7-18(13)8-11-3-4-14(24-11)17(20)21/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKeyOSJUTGOJUAEGDJ-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.81
Rot. Bonds6

About 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid

5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 110832255) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID110832255
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid
SMILESCOc1cc(OC)c2c(C=O)cn(Cc3ccc(C(=O)O)o3)c2c1
InChIInChI=1S/C17H15NO6/c1-22-12-5-13-16(15(6-12)23-2)10(9-19)7-18(13)8-11-3-4-14(24-11)17(20)21/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKeyOSJUTGOJUAEGDJ-UHFFFAOYSA-N
XLogP2.81
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid (CID 110832255) is 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid is COc1cc(OC)c2c(C=O)cn(Cc3ccc(C(=O)O)o3)c2c1.
What is the InChIKey of 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is OSJUTGOJUAEGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-22-12-5-13-16(15(6-12)23-2)10(9-19)7-18(13)8-11-3-4-14(24-11)17(20)21/h3-7,9H,8H2,1-2H3,(H,20,21).
What are the key properties of 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid?
5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 329.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-formyl-4,6-dimethoxyindol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 110832255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).