6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid

C18H15NO3 — CID 88749596

IUPAC6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCc1c(C2C(=C=O)C=CC=C2C(=O)O)c2ccccc2n1C
InChIInChI=1S/C18H15NO3/c1-11-16(13-7-3-4-9-15(13)19(11)2)17-12(10-20)6-5-8-14(17)18(21)22/h3-9,17H,1-2H3,(H,21,22)
InChIKeyUGWAFUQRIQIVGJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.91
Rot. Bonds2

About 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid

6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 88749596) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID88749596
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCc1c(C2C(=C=O)C=CC=C2C(=O)O)c2ccccc2n1C
InChIInChI=1S/C18H15NO3/c1-11-16(13-7-3-4-9-15(13)19(11)2)17-12(10-20)6-5-8-14(17)18(21)22/h3-9,17H,1-2H3,(H,21,22)
InChIKeyUGWAFUQRIQIVGJ-UHFFFAOYSA-N
XLogP2.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid (CID 88749596) is 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid is Cc1c(C2C(=C=O)C=CC=C2C(=O)O)c2ccccc2n1C.
What is the InChIKey of 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is UGWAFUQRIQIVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11-16(13-7-3-4-9-15(13)19(11)2)17-12(10-20)6-5-8-14(17)18(21)22/h3-9,17H,1-2H3,(H,21,22).
What are the key properties of 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid?
6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 88749596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).