ethane;methyl 3-formyl-1H-indole-2-carboxylate

C13H15NO3 — CID 143494583

IUPACethane;methyl 3-formyl-1H-indole-2-carboxylate
SMILESCC.COC(=O)c1[nH]c2ccccc2c1C=O
InChIInChI=1S/C11H9NO3.C2H6/c1-15-11(14)10-8(6-13)7-4-2-3-5-9(7)12-10;1-2/h2-6,12H,1H3;1-2H3
InChIKeyGKGHJONXYYNJKD-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.79
Rot. Bonds2

About ethane;methyl 3-formyl-1H-indole-2-carboxylate

ethane;methyl 3-formyl-1H-indole-2-carboxylate (PubChem CID 143494583) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethane;methyl 3-formyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-formyl-1H-indole-2-carboxylate
PubChem CID143494583
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethane;methyl 3-formyl-1H-indole-2-carboxylate
SMILESCC.COC(=O)c1[nH]c2ccccc2c1C=O
InChIInChI=1S/C11H9NO3.C2H6/c1-15-11(14)10-8(6-13)7-4-2-3-5-9(7)12-10;1-2/h2-6,12H,1H3;1-2H3
InChIKeyGKGHJONXYYNJKD-UHFFFAOYSA-N
XLogP2.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
CID 135463087
methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate
CID 162683596
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]quinoline-1-carboxylate
CID 10634802
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate
CID 46183126
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
methyl 3-(tetrazol-1-yl)-1H-indole-2-carboxylate
CID 5200311
methyl 2-formyl-5H-pyrido[3,2-b]indole-4-carboxylate
CID 141272491
methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate
CID 5186606

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-formyl-1H-indole-2-carboxylate?
The IUPAC name of ethane;methyl 3-formyl-1H-indole-2-carboxylate (CID 143494583) is ethane;methyl 3-formyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-formyl-1H-indole-2-carboxylate?
The canonical SMILES for ethane;methyl 3-formyl-1H-indole-2-carboxylate is CC.COC(=O)c1[nH]c2ccccc2c1C=O.
What is the InChIKey of ethane;methyl 3-formyl-1H-indole-2-carboxylate?
The InChIKey is GKGHJONXYYNJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3.C2H6/c1-15-11(14)10-8(6-13)7-4-2-3-5-9(7)12-10;1-2/h2-6,12H,1H3;1-2H3.
What are the key properties of ethane;methyl 3-formyl-1H-indole-2-carboxylate?
ethane;methyl 3-formyl-1H-indole-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-formyl-1H-indole-2-carboxylate is sourced from PubChem (CID 143494583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).