(3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole

C17H21N — CID 71371725

IUPAC(3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole
SMILESC=CCN1C[C@H]2CC=CC[C@@]2(c2ccccc2)C1
InChIInChI=1S/C17H21N/c1-2-12-18-13-16-10-6-7-11-17(16,14-18)15-8-4-3-5-9-15/h2-9,16H,1,10-14H2/t16-,17+/m1/s1
InChIKeyZSUQDENZLUDDNQ-SJORKVTESA-N
MW239.36 g/mol
LogP3.39
Rot. Bonds3

About (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole

(3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole (PubChem CID 71371725) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name(3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole
PubChem CID71371725
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name(3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole
SMILESC=CCN1C[C@H]2CC=CC[C@@]2(c2ccccc2)C1
InChIInChI=1S/C17H21N/c1-2-12-18-13-16-10-6-7-11-17(16,14-18)15-8-4-3-5-9-15/h2-9,16H,1,10-14H2/t16-,17+/m1/s1
InChIKeyZSUQDENZLUDDNQ-SJORKVTESA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole?
The IUPAC name of (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole (CID 71371725) is (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole.
What is the SMILES notation for (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole?
The canonical SMILES for (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole is C=CCN1C[C@H]2CC=CC[C@@]2(c2ccccc2)C1.
What is the InChIKey of (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole?
The InChIKey is ZSUQDENZLUDDNQ-SJORKVTESA-N. The full InChI is InChI=1S/C17H21N/c1-2-12-18-13-16-10-6-7-11-17(16,14-18)15-8-4-3-5-9-15/h2-9,16H,1,10-14H2/t16-,17+/m1/s1.
What are the key properties of (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole?
(3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole has a molecular weight of 239.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 71371725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).