ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate

C14H16N2O3 — CID 82214174

IUPACethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(N(C)C)cc2c1C=O
InChIInChI=1S/C14H16N2O3/c1-4-19-14(18)13-11(8-17)10-7-9(16(2)3)5-6-12(10)15-13/h5-8,15H,4H2,1-3H3
InChIKeyMTJJKKXPZDXTBS-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.22
Rot. Bonds4

About ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate

ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate (PubChem CID 82214174) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
PubChem CID82214174
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(N(C)C)cc2c1C=O
InChIInChI=1S/C14H16N2O3/c1-4-19-14(18)13-11(8-17)10-7-9(16(2)3)5-6-12(10)15-13/h5-8,15H,4H2,1-3H3
InChIKeyMTJJKKXPZDXTBS-UHFFFAOYSA-N
XLogP2.22
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
CID 82214170
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576482
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707
ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576467
ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
CID 154727990
ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
CID 3366220
[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
CID 7576494
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol
CID 161379320

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate (CID 82214174) is ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(N(C)C)cc2c1C=O.
What is the InChIKey of ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate?
The InChIKey is MTJJKKXPZDXTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-19-14(18)13-11(8-17)10-7-9(16(2)3)5-6-12(10)15-13/h5-8,15H,4H2,1-3H3.
What are the key properties of ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate?
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate is sourced from PubChem (CID 82214174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).