(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol

C18H23NO2 — CID 15765758

IUPAC(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/c1ccc2c(C[C@H]3OC3(C)C)c[nH]c2c1
InChIInChI=1S/C18H23NO2/c1-17(2,20)8-7-12-5-6-14-13(11-19-15(14)9-12)10-16-18(3,4)21-16/h5-9,11,16,19-20H,10H2,1-4H3/b8-7+/t16-/m1/s1
InChIKeyRTTRQKKYMPTVOO-KXPUMZMLSA-N
MW285.39 g/mol
LogP3.67
Rot. Bonds4

About (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol

(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol (PubChem CID 15765758) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol
PubChem CID15765758
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/c1ccc2c(C[C@H]3OC3(C)C)c[nH]c2c1
InChIInChI=1S/C18H23NO2/c1-17(2,20)8-7-12-5-6-14-13(11-19-15(14)9-12)10-16-18(3,4)21-16/h5-9,11,16,19-20H,10H2,1-4H3/b8-7+/t16-/m1/s1
InChIKeyRTTRQKKYMPTVOO-KXPUMZMLSA-N
XLogP3.67
TPSA48.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol (CID 15765758) is (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol is CC(C)(O)/C=C/c1ccc2c(C[C@H]3OC3(C)C)c[nH]c2c1.
What is the InChIKey of (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol?
The InChIKey is RTTRQKKYMPTVOO-KXPUMZMLSA-N. The full InChI is InChI=1S/C18H23NO2/c1-17(2,20)8-7-12-5-6-14-13(11-19-15(14)9-12)10-16-18(3,4)21-16/h5-9,11,16,19-20H,10H2,1-4H3/b8-7+/t16-/m1/s1.
What are the key properties of (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol?
(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol has a molecular weight of 285.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-6-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 15765758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).