1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one

C21H25NO2 — CID 71623382

IUPAC1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one
SMILESCCOC(C)CC1(C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H25NO2/c1-4-24-16(2)14-21(3)18-12-8-9-13-19(18)22(20(21)23)15-17-10-6-5-7-11-17/h5-13,16H,4,14-15H2,1-3H3
InChIKeySIMGHCSALRKYRV-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.31
Rot. Bonds6

About 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one

1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one (PubChem CID 71623382) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one
PubChem CID71623382
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one
SMILESCCOC(C)CC1(C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H25NO2/c1-4-24-16(2)14-21(3)18-12-8-9-13-19(18)22(20(21)23)15-17-10-6-5-7-11-17/h5-13,16H,4,14-15H2,1-3H3
InChIKeySIMGHCSALRKYRV-UHFFFAOYSA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Cyclohexylspiro[1h-Indole-3,4'-Oxane]-2-One
CID 91754990
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxo-3-indolinecarboxylate
CID 23723129
Humantenine
CID 44593672
1-Methyl-3,3-diphenylindolin-2-one
CID 3309404
ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194592
Spindomycin A
CID 118714680
7-Ethylidene-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 75055101
1'-Ethylspiro[cyclohexane-4,3'-indoline]-1,2'-dione
CID 11615676
2-Indolinone, 3-allyl-3-(2-hydroxypropyl)-1-phenyl-
CID 30334
2-Indolinone, 3,3-bis(2-hydroxypropyl)-1-phenyl-
CID 30335
2H-Indol-2-one, 1,3-dihydro-3-ethyl-1-(2-(4-morpholinyl)ethyl)-3-phenyl-, monohydrochloride
CID 216142
CID 393179
CID 393179

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one?
The IUPAC name of 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one (CID 71623382) is 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one.
What is the SMILES notation for 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one?
The canonical SMILES for 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one is CCOC(C)CC1(C)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one?
The InChIKey is SIMGHCSALRKYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-24-16(2)14-21(3)18-12-8-9-13-19(18)22(20(21)23)15-17-10-6-5-7-11-17/h5-13,16H,4,14-15H2,1-3H3.
What are the key properties of 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one?
1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one has a molecular weight of 323.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-ethoxypropyl)-3-methylindol-2-one is sourced from PubChem (CID 71623382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).