methyl 1-formylindole-7-carboxylate

C11H9NO3 — CID 139994209

IUPACmethyl 1-formylindole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(C=O)c12
InChIInChI=1S/C11H9NO3/c1-15-11(14)9-4-2-3-8-5-6-12(7-13)10(8)9/h2-7H,1H3
InChIKeyHRLWVDPXPLVNLW-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.47
Rot. Bonds2

About methyl 1-formylindole-7-carboxylate

methyl 1-formylindole-7-carboxylate (PubChem CID 139994209) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 1-formylindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-formylindole-7-carboxylate
PubChem CID139994209
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 1-formylindole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(C=O)c12
InChIInChI=1S/C11H9NO3/c1-15-11(14)9-4-2-3-8-5-6-12(7-13)10(8)9/h2-7H,1H3
InChIKeyHRLWVDPXPLVNLW-UHFFFAOYSA-N
XLogP1.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(methylamino)ethyl]indole-7-carboxylate
CID 70935780
cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate
CID 144767676
methyl 1-formyl-3-methylimidazo[1,5-a]pyridine-8-carboxylate
CID 83836379
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 1-formylimidazo[1,5-a]pyridine-8-carboxylate
CID 83832388
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260
methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate
CID 86672708
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 1-ethynylindazole-7-carboxylate
CID 152655100
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360

Frequently Asked Questions

What is the IUPAC name of methyl 1-formylindole-7-carboxylate?
The IUPAC name of methyl 1-formylindole-7-carboxylate (CID 139994209) is methyl 1-formylindole-7-carboxylate.
What is the SMILES notation for methyl 1-formylindole-7-carboxylate?
The canonical SMILES for methyl 1-formylindole-7-carboxylate is COC(=O)c1cccc2ccn(C=O)c12.
What is the InChIKey of methyl 1-formylindole-7-carboxylate?
The InChIKey is HRLWVDPXPLVNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-3-8-5-6-12(7-13)10(8)9/h2-7H,1H3.
What are the key properties of methyl 1-formylindole-7-carboxylate?
methyl 1-formylindole-7-carboxylate has a molecular weight of 203.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-formylindole-7-carboxylate is sourced from PubChem (CID 139994209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).