ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate

C14H15NO3 — CID 14905464

IUPACethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)=O)cccc2c1C
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)12-8(2)10-6-5-7-11(9(3)16)13(10)15-12/h5-7,15H,4H2,1-3H3
InChIKeyCDJBYDPWGQOLKV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.86
Rot. Bonds3

About ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate

ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate (PubChem CID 14905464) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate
PubChem CID14905464
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)=O)cccc2c1C
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)12-8(2)10-6-5-7-11(9(3)16)13(10)15-12/h5-7,15H,4H2,1-3H3
InChIKeyCDJBYDPWGQOLKV-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate
CID 10356065
ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate
CID 163367153
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
ethyl 2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 905569
acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate
CID 161410841
ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 22902292
ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate
CID 12858866
ethyl 9H-pyrido[2,3-b]indole-8-carboxylate
CID 135002978
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 7-fluoro-3-formyl-1H-indole-2-carboxylate
CID 4580008
ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072793
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271

Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate (CID 14905464) is ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(C(C)=O)cccc2c1C.
What is the InChIKey of ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate?
The InChIKey is CDJBYDPWGQOLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-18-14(17)12-8(2)10-6-5-7-11(9(3)16)13(10)15-12/h5-7,15H,4H2,1-3H3.
What are the key properties of ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate?
ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 14905464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).