3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole

C12H13F2NO — CID 141088156

IUPAC3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole
SMILESCC1(CN2CC(F)(F)c3ccccc32)CO1
InChIInChI=1S/C12H13F2NO/c1-11(8-16-11)6-15-7-12(13,14)9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3
InChIKeyOECPDHKZHMIDNC-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.39
Rot. Bonds2

About 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole

3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole (PubChem CID 141088156) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole.

Molecular Properties

Compound Name3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole
PubChem CID141088156
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole
SMILESCC1(CN2CC(F)(F)c3ccccc32)CO1
InChIInChI=1S/C12H13F2NO/c1-11(8-16-11)6-15-7-12(13,14)9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3
InChIKeyOECPDHKZHMIDNC-UHFFFAOYSA-N
XLogP2.39
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one
CID 87852847
1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine
CID 134105591
3,3-dimethyl-1-(2-methylprop-2-enyl)-2H-indole
CID 102087402
2-(3,3-dimethyl-2H-indol-1-yl)ethanamine
CID 83752978
3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde
CID 174487885
1-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]
CID 83980527
ethane;1,4',4'-trimethylspiro[2H-indole-3,3'-oxolane]
CID 143386599
ethane;1,3,4,4-tetramethyl-2H-quinazoline
CID 91014765
2,2-dimethyloxirane;naphthalene
CID 175358693
2-methyl-1-spiro[2H-indole-3,1'-cyclobutane]-1-ylpropan-2-amine
CID 120857821
1-ethylspiro[2H-indole-3,4'-piperidine]-1'-sulfonyl iodide
CID 89041148
9-fluoro-10-[3-(9-fluoro-9-methylacridin-10-yl)phenyl]-9-methylacridine
CID 59399643

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole?
The IUPAC name of 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole (CID 141088156) is 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole.
What is the SMILES notation for 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole?
The canonical SMILES for 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole is CC1(CN2CC(F)(F)c3ccccc32)CO1.
What is the InChIKey of 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole?
The InChIKey is OECPDHKZHMIDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-11(8-16-11)6-15-7-12(13,14)9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3.
What are the key properties of 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole?
3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole has a molecular weight of 225.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(2-methyloxiran-2-yl)methyl]-2H-indole is sourced from PubChem (CID 141088156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).