ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate

C14H15NO3 — CID 3301707

IUPACethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(C)cc(C)c2c1C=O
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)13-10(7-16)12-9(3)5-8(2)6-11(12)15-13/h5-7,15H,4H2,1-3H3
InChIKeyPSOGZJQXDZWEHC-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.77
Rot. Bonds3

About ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate

ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate (PubChem CID 3301707) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
PubChem CID3301707
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(C)cc(C)c2c1C=O
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)13-10(7-16)12-9(3)5-8(2)6-11(12)15-13/h5-7,15H,4H2,1-3H3
InChIKeyPSOGZJQXDZWEHC-UHFFFAOYSA-N
XLogP2.77
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate (CID 3301707) is ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(C)cc(C)c2c1C=O.
What is the InChIKey of ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate?
The InChIKey is PSOGZJQXDZWEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-18-14(17)13-10(7-16)12-9(3)5-8(2)6-11(12)15-13/h5-7,15H,4H2,1-3H3.
What are the key properties of ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate?
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 3301707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).