ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

C12H17NO2 — CID 610086

IUPACethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)CCCC2
InChIInChI=1S/C12H17NO2/c1-3-15-12(14)11-8(2)9-6-4-5-7-10(9)13-11/h13H,3-7H2,1-2H3
InChIKeyVBUIMFUYPUPWSD-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.38
Rot. Bonds2

About ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate (PubChem CID 610086) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
PubChem CID610086
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)CCCC2
InChIInChI=1S/C12H17NO2/c1-3-15-12(14)11-8(2)9-6-4-5-7-10(9)13-11/h13H,3-7H2,1-2H3
InChIKeyVBUIMFUYPUPWSD-UHFFFAOYSA-N
XLogP2.38
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_L(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate (CID 610086) is ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1C)CCCC2.
What is the InChIKey of ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The InChIKey is VBUIMFUYPUPWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-15-12(14)11-8(2)9-6-4-5-7-10(9)13-11/h13H,3-7H2,1-2H3.
What are the key properties of ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 610086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).