ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate

C12H19NO2 — CID 70430357

IUPACethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate
SMILESCCOC(=O)CC1CC2CCC=C[C@H]2N1
InChIInChI=1S/C12H19NO2/c1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10/h4,6,9-11,13H,2-3,5,7-8H2,1H3/t9?,10?,11-/m1/s1
InChIKeyKCCQKHTWJZRXBR-VQXHTEKXSA-N
MW209.29 g/mol
LogP1.64
Rot. Bonds3

About ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate

ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate (PubChem CID 70430357) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate
PubChem CID70430357
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate
SMILESCCOC(=O)CC1CC2CCC=C[C@H]2N1
InChIInChI=1S/C12H19NO2/c1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10/h4,6,9-11,13H,2-3,5,7-8H2,1H3/t9?,10?,11-/m1/s1
InChIKeyKCCQKHTWJZRXBR-VQXHTEKXSA-N
XLogP1.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate?
The IUPAC name of ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate (CID 70430357) is ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate is CCOC(=O)CC1CC2CCC=C[C@H]2N1.
What is the InChIKey of ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate?
The InChIKey is KCCQKHTWJZRXBR-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10/h4,6,9-11,13H,2-3,5,7-8H2,1H3/t9?,10?,11-/m1/s1.
What are the key properties of ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate?
ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate has a molecular weight of 209.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl]acetate is sourced from PubChem (CID 70430357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).