5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one

C13H14ClNO2 — CID 116871399

IUPAC5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C3(CCl)COC3)ccc21
InChIInChI=1S/C13H14ClNO2/c1-15-11-3-2-10(4-9(11)5-12(15)16)13(6-14)7-17-8-13/h2-4H,5-8H2,1H3
InChIKeyRLVBZRDPZIAEPG-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.71
Rot. Bonds2

About 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one

5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one (PubChem CID 116871399) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one
PubChem CID116871399
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C3(CCl)COC3)ccc21
InChIInChI=1S/C13H14ClNO2/c1-15-11-3-2-10(4-9(11)5-12(15)16)13(6-14)7-17-8-13/h2-4H,5-8H2,1H3
InChIKeyRLVBZRDPZIAEPG-UHFFFAOYSA-N
XLogP1.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-aminoethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one
CID 116869551
5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one
CID 116876380
5-(1-aminocyclopentyl)-1-methyl-3H-indol-2-one
CID 82288908
5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one
CID 116871449
1-(1-methyl-2-oxo-3H-indol-5-yl)cyclopropane-1-carboxylic acid
CID 82289083
1-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]cyclopropane-1-carbonitrile
CID 116837087
2-chloro-N-methyl-N-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 115161891
5-(hydroxymethylamino)-1-methyl-3H-indol-2-one
CID 115228674
1-methyl-5-(sulfanylmethylamino)-3H-indol-2-one
CID 115227603
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[(methoxymethylamino)methyl]-1-methyl-3H-indol-2-one
CID 115258520
5-(2-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 116928648

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one (CID 116871399) is 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C3(CCl)COC3)ccc21.
What is the InChIKey of 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one?
The InChIKey is RLVBZRDPZIAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-15-11-3-2-10(4-9(11)5-12(15)16)13(6-14)7-17-8-13/h2-4H,5-8H2,1H3.
What are the key properties of 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one?
5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one has a molecular weight of 251.71 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 116871399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).