methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate

C10H13NO2 — CID 159881003

IUPACmethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate
SMILESCOC(=O)C1CNC2=CC=CCC21
InChIInChI=1S/C10H13NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-3,5,7-8,11H,4,6H2,1H3
InChIKeyNTNGTPJLJFUJHW-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.84
Rot. Bonds1

About methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate

methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate (PubChem CID 159881003) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate
PubChem CID159881003
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate
SMILESCOC(=O)C1CNC2=CC=CCC21
InChIInChI=1S/C10H13NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-3,5,7-8,11H,4,6H2,1H3
InChIKeyNTNGTPJLJFUJHW-UHFFFAOYSA-N
XLogP0.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate?
The IUPAC name of methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate (CID 159881003) is methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate is COC(=O)C1CNC2=CC=CCC21.
What is the InChIKey of methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate?
The InChIKey is NTNGTPJLJFUJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-3,5,7-8,11H,4,6H2,1H3.
What are the key properties of methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate?
methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate is sourced from PubChem (CID 159881003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).