1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole

C20H19NO — CID 11818581

IUPAC1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole
SMILESC=C[C@@H]1O[C@@]1(C)c1cccc2ccn(Cc3ccccc3)c12
InChIInChI=1S/C20H19NO/c1-3-18-20(2,22-18)17-11-7-10-16-12-13-21(19(16)17)14-15-8-5-4-6-9-15/h3-13,18H,1,14H2,2H3/t18-,20-/m0/s1
InChIKeyLYGCRZFHTVWYIK-ICSRJNTNSA-N
MW289.38 g/mol
LogP4.49
Rot. Bonds4

About 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole

1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole (PubChem CID 11818581) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole.

Molecular Properties

Compound Name1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole
PubChem CID11818581
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole
SMILESC=C[C@@H]1O[C@@]1(C)c1cccc2ccn(Cc3ccccc3)c12
InChIInChI=1S/C20H19NO/c1-3-18-20(2,22-18)17-11-7-10-16-12-13-21(19(16)17)14-15-8-5-4-6-9-15/h3-13,18H,1,14H2,2H3/t18-,20-/m0/s1
InChIKeyLYGCRZFHTVWYIK-ICSRJNTNSA-N
XLogP4.49
TPSA17.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole?
The IUPAC name of 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole (CID 11818581) is 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole.
What is the SMILES notation for 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole?
The canonical SMILES for 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole is C=C[C@@H]1O[C@@]1(C)c1cccc2ccn(Cc3ccccc3)c12.
What is the InChIKey of 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole?
The InChIKey is LYGCRZFHTVWYIK-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H19NO/c1-3-18-20(2,22-18)17-11-7-10-16-12-13-21(19(16)17)14-15-8-5-4-6-9-15/h3-13,18H,1,14H2,2H3/t18-,20-/m0/s1.
What are the key properties of 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole?
1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole has a molecular weight of 289.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]indole is sourced from PubChem (CID 11818581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).