5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid

C12H15NO4 — CID 83870301

IUPAC5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cc2c(c(OC)c1)N(C)C(C(=O)O)C2
InChIInChI=1S/C12H15NO4/c1-13-9(12(14)15)5-7-4-8(16-2)6-10(17-3)11(7)13/h4,6,9H,5H2,1-3H3,(H,14,15)
InChIKeyXWADYLNBGQSKFC-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.15
Rot. Bonds3

About 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid

5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 83870301) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID83870301
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cc2c(c(OC)c1)N(C)C(C(=O)O)C2
InChIInChI=1S/C12H15NO4/c1-13-9(12(14)15)5-7-4-8(16-2)6-10(17-3)11(7)13/h4,6,9H,5H2,1-3H3,(H,14,15)
InChIKeyXWADYLNBGQSKFC-UHFFFAOYSA-N
XLogP1.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6,8-dimethoxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 84634264
2-(6,8-dimethoxy-1-methyl-3,4-dihydro-2H-quinolin-2-yl)acetic acid
CID 84639890
7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
CID 84628075
1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
CID 150796439
1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid
CID 174713204
(1R)-6,8-dimethoxy-1,2-dimethyl-1,4-dihydroisoquinolin-3-one
CID 102347263
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate
CID 67165242
1-methyl-4-(2,4,6-trimethoxyphenyl)pyrrolidin-2-one
CID 154196757
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104930

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid (CID 83870301) is 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid is COc1cc2c(c(OC)c1)N(C)C(C(=O)O)C2.
What is the InChIKey of 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is XWADYLNBGQSKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13-9(12(14)15)5-7-4-8(16-2)6-10(17-3)11(7)13/h4,6,9H,5H2,1-3H3,(H,14,15).
What are the key properties of 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid?
5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 83870301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).