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

C18H23NO2 — CID 162850257

IUPAC(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/c1[nH]c2ccccc2c1C[C@H]1OC1(C)C
InChIInChI=1S/C18H23NO2/c1-17(2,20)10-9-15-13(11-16-18(3,4)21-16)12-7-5-6-8-14(12)19-15/h5-10,16,19-20H,11H2,1-4H3/b10-9+/t16-/m1/s1
InChIKeyVUPGYGJDPXEHAE-ZNFPLGDCSA-N
MW285.39 g/mol
LogP3.67
Rot. Bonds4

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

(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol (PubChem CID 162850257) 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-2-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol
PubChem CID162850257
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/c1[nH]c2ccccc2c1C[C@H]1OC1(C)C
InChIInChI=1S/C18H23NO2/c1-17(2,20)10-9-15-13(11-16-18(3,4)21-16)12-7-5-6-8-14(12)19-15/h5-10,16,19-20H,11H2,1-4H3/b10-9+/t16-/m1/s1
InChIKeyVUPGYGJDPXEHAE-ZNFPLGDCSA-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'}

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

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Related Compounds

3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one
CID 71324136
N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide
CID 163208586
3-ethyl-2-[(E)-4-methylpent-1-enyl]-1H-indole
CID 172908261
2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol
CID 163031437
(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid
CID 163208587
2-methyl-4-(2-methyl-1H-indol-3-yl)butan-2-ol
CID 82471951
ethyl 2-[2-[(E)-2-(2-methoxyphenyl)ethenyl]-1H-indol-3-yl]acetate
CID 132577848
(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
CID 11448669
2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate
CID 23243272
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole
CID 116864052
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-ethylsulfanyl-1H-indole
CID 11781709

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol (CID 162850257) is (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-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-2-yl]-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol is CC(C)(O)/C=C/c1[nH]c2ccccc2c1C[C@H]1OC1(C)C.
What is the InChIKey of (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol?
The InChIKey is VUPGYGJDPXEHAE-ZNFPLGDCSA-N. The full InChI is InChI=1S/C18H23NO2/c1-17(2,20)10-9-15-13(11-16-18(3,4)21-16)12-7-5-6-8-14(12)19-15/h5-10,16,19-20H,11H2,1-4H3/b10-9+/t16-/m1/s1.
What are the key properties of (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol?
(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-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-2-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 162850257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).