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

C12H17NO3 — CID 54108390

IUPACethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C[C@@H]2CCC=C[C@H]21
InChIInChI=1S/C12H17NO3/c1-2-16-12(15)8-13-10-6-4-3-5-9(10)7-11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyNFIXQUNYHGCMKU-VHSXEESVSA-N
MW223.27 g/mol
LogP1.12
Rot. Bonds3

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

ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate (PubChem CID 54108390) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate
PubChem CID54108390
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C[C@@H]2CCC=C[C@H]21
InChIInChI=1S/C12H17NO3/c1-2-16-12(15)8-13-10-6-4-3-5-9(10)7-11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyNFIXQUNYHGCMKU-VHSXEESVSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
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-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate (CID 54108390) is ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate is CCOC(=O)CN1C(=O)C[C@@H]2CCC=C[C@H]21.
What is the InChIKey of ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate?
The InChIKey is NFIXQUNYHGCMKU-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-16-12(15)8-13-10-6-4-3-5-9(10)7-11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate?
ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate has a molecular weight of 223.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetate is sourced from PubChem (CID 54108390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).