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

C12H11NO3 — CID 130131539

IUPACmethyl 7-acetyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cccc(C(C)=O)c2[nH]1
InChIInChI=1S/C12H11NO3/c1-7(14)9-5-3-4-8-6-10(12(15)16-2)13-11(8)9/h3-6,13H,1-2H3
InChIKeyITSIJLAMYWIMQT-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.16
Rot. Bonds2

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

methyl 7-acetyl-1H-indole-2-carboxylate (PubChem CID 130131539) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 7-acetyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyl-1H-indole-2-carboxylate
PubChem CID130131539
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 7-acetyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cccc(C(C)=O)c2[nH]1
InChIInChI=1S/C12H11NO3/c1-7(14)9-5-3-4-8-6-10(12(15)16-2)13-11(8)9/h3-6,13H,1-2H3
InChIKeyITSIJLAMYWIMQT-UHFFFAOYSA-N
XLogP2.16
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-acetyl-1H-indole-2-carboxylate (CID 130131539) is methyl 7-acetyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-acetyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-acetyl-1H-indole-2-carboxylate is COC(=O)c1cc2cccc(C(C)=O)c2[nH]1.
What is the InChIKey of methyl 7-acetyl-1H-indole-2-carboxylate?
The InChIKey is ITSIJLAMYWIMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7(14)9-5-3-4-8-6-10(12(15)16-2)13-11(8)9/h3-6,13H,1-2H3.
What are the key properties of methyl 7-acetyl-1H-indole-2-carboxylate?
methyl 7-acetyl-1H-indole-2-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyl-1H-indole-2-carboxylate is sourced from PubChem (CID 130131539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).