methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate

C13H13NO4 — CID 4777747

IUPACmethyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate
SMILESCOC(=O)c1c(C=O)c2ccc(OC)cc2n1C
InChIInChI=1S/C13H13NO4/c1-14-11-6-8(17-2)4-5-9(11)10(7-15)12(14)13(16)18-3/h4-7H,1-3H3
InChIKeyPRRRPQRXFOQERQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.79
Rot. Bonds3

About methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate

methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate (PubChem CID 4777747) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate
PubChem CID4777747
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate
SMILESCOC(=O)c1c(C=O)c2ccc(OC)cc2n1C
InChIInChI=1S/C13H13NO4/c1-14-11-6-8(17-2)4-5-9(11)10(7-15)12(14)13(16)18-3/h4-7H,1-3H3
InChIKeyPRRRPQRXFOQERQ-UHFFFAOYSA-N
XLogP1.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-methyl-2-(trifluoromethyl)indole-3-carbaldehyde
CID 84636449
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985
methyl 2,7-dimethoxy-9-methylcarbazole-3-carboxylate
CID 101049424
methyl 6-methoxy-4-methylfuro[3,2-b]indole-2-carboxylate
CID 132587331
3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 50742419
2-[4-(2-amino-2-cyclohexylacetyl)piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carbaldehyde
CID 146319013
3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid
CID 84632711
(E)-3-(7-methoxy-1,4-dimethyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 84641860
1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde
CID 142842718
6-methoxy-1,2-dimethylindole-3-carboxamide
CID 71165672
methyl 3-amino-1,6-dimethylindole-2-carboxylate
CID 4777734

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate?
The IUPAC name of methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate (CID 4777747) is methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate is COC(=O)c1c(C=O)c2ccc(OC)cc2n1C.
What is the InChIKey of methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate?
The InChIKey is PRRRPQRXFOQERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14-11-6-8(17-2)4-5-9(11)10(7-15)12(14)13(16)18-3/h4-7H,1-3H3.
What are the key properties of methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate?
methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate is sourced from PubChem (CID 4777747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).