ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate

C15H17NO4 — CID 4023028

IUPACethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C)cc(C)c(OC)c2c1C=O
InChIInChI=1S/C15H17NO4/c1-5-20-15(18)13-10(7-17)11-12(16-13)8(2)6-9(3)14(11)19-4/h6-7,16H,5H2,1-4H3
InChIKeyINHYSALSVXEGMH-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.78
Rot. Bonds4

About ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate

ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate (PubChem CID 4023028) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate
PubChem CID4023028
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C)cc(C)c(OC)c2c1C=O
InChIInChI=1S/C15H17NO4/c1-5-20-15(18)13-10(7-17)11-12(16-13)8(2)6-9(3)14(11)19-4/h6-7,16H,5H2,1-4H3
InChIKeyINHYSALSVXEGMH-UHFFFAOYSA-N
XLogP2.78
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-methoxy-3,5,7-trimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 150300794
ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate
CID 4587029
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
CID 154727990
ethyl 7-fluoro-3-formyl-1H-indole-2-carboxylate
CID 4580008
ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
CID 3366220
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate
CID 5133000
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate
CID 12858866

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate (CID 4023028) is ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(C)cc(C)c(OC)c2c1C=O.
What is the InChIKey of ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate?
The InChIKey is INHYSALSVXEGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-5-20-15(18)13-10(7-17)11-12(16-13)8(2)6-9(3)14(11)19-4/h6-7,16H,5H2,1-4H3.
What are the key properties of ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate?
ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 4023028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).