methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C17H21NO4 — CID 51112298

IUPACmethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)/C=C/c1ccco1
InChIInChI=1S/C17H21NO4/c1-21-17(20)15-11-12-5-2-3-7-14(12)18(15)16(19)9-8-13-6-4-10-22-13/h4,6,8-10,12,14-15H,2-3,5,7,11H2,1H3/b9-8+
InChIKeyKFRMHBDZRNQNPY-CMDGGOBGSA-N
MW303.36 g/mol
LogP2.63
Rot. Bonds3

About methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 51112298) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID51112298
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)/C=C/c1ccco1
InChIInChI=1S/C17H21NO4/c1-21-17(20)15-11-12-5-2-3-7-14(12)18(15)16(19)9-8-13-6-4-10-22-13/h4,6,8-10,12,14-15H,2-3,5,7,11H2,1H3/b9-8+
InChIKeyKFRMHBDZRNQNPY-CMDGGOBGSA-N
XLogP2.63
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
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 methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 51112298) is methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)/C=C/c1ccco1.
What is the InChIKey of methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is KFRMHBDZRNQNPY-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-17(20)15-11-12-5-2-3-7-14(12)18(15)16(19)9-8-13-6-4-10-22-13/h4,6,8-10,12,14-15H,2-3,5,7,11H2,1H3/b9-8+.
What are the key properties of methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 51112298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).