ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate

C12H19NO3 — CID 11694282

IUPACethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/CC2(O)CCCCC2N1
InChIInChI=1S/C12H19NO3/c1-2-16-11(14)7-9-8-12(15)6-4-3-5-10(12)13-9/h7,10,13,15H,2-6,8H2,1H3/b9-7-
InChIKeyKQESFIQXBIPKCG-CLFYSBASSA-N
MW225.29 g/mol
LogP1.10
Rot. Bonds2

About ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate

ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate (PubChem CID 11694282) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate
PubChem CID11694282
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/CC2(O)CCCCC2N1
InChIInChI=1S/C12H19NO3/c1-2-16-11(14)7-9-8-12(15)6-4-3-5-10(12)13-9/h7,10,13,15H,2-6,8H2,1H3/b9-7-
InChIKeyKQESFIQXBIPKCG-CLFYSBASSA-N
XLogP1.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate (CID 11694282) is ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate is CCOC(=O)/C=C1/CC2(O)CCCCC2N1.
What is the InChIKey of ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate?
The InChIKey is KQESFIQXBIPKCG-CLFYSBASSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-11(14)7-9-8-12(15)6-4-3-5-10(12)13-9/h7,10,13,15H,2-6,8H2,1H3/b9-7-.
What are the key properties of ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate?
ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate has a molecular weight of 225.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate is sourced from PubChem (CID 11694282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).