1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium

C17H20NO+ — CID 76846919

IUPAC1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium
SMILESC[N+]1(C)CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C17H20NO/c1-18(2)11-10-15-12-16(8-9-17(15)18)19-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3/q+1
InChIKeyOXWKAAZCEKTYKV-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.39
Rot. Bonds3

About 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium

1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium (PubChem CID 76846919) has the molecular formula C17H20NO+ and a molecular weight of 254.35 g/mol. Its IUPAC name is 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium
PubChem CID76846919
Molecular FormulaC17H20NO+
Molecular Weight254.35 g/mol
Exact Mass254.15
IUPAC Name1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium
SMILESC[N+]1(C)CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C17H20NO/c1-18(2)11-10-15-12-16(8-9-17(15)18)19-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3/q+1
InChIKeyOXWKAAZCEKTYKV-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-phenylmethoxy-2,3-dihydro-1H-indole
CID 18932839
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
CID 176987273
CID 176987273
8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium
CID 11431997
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
2-benzyl-5-phenylmethoxy-1,3-dihydroisoindole
CID 171397259
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
2-methyl-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 166452154
3-phenylmethoxy-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-one
CID 118324757
(2R)-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 142956928
1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 23121517
3-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62375582

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium?
The IUPAC name of 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium (CID 76846919) is 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium.
What is the SMILES notation for 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium?
The canonical SMILES for 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium is C[N+]1(C)CCc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium?
The InChIKey is OXWKAAZCEKTYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO/c1-18(2)11-10-15-12-16(8-9-17(15)18)19-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium?
1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium has a molecular weight of 254.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium is sourced from PubChem (CID 76846919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).