3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one

C21H25NO2 — CID 43912618

IUPAC3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one
SMILESCCCCOc1ccccc1CC1C(=O)Nc2c(C)cc(C)cc21
InChIInChI=1S/C21H25NO2/c1-4-5-10-24-19-9-7-6-8-16(19)13-18-17-12-14(2)11-15(3)20(17)22-21(18)23/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,22,23)
InChIKeyHXQQNBUCRBCZRM-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.76
Rot. Bonds6

About 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one

3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one (PubChem CID 43912618) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one
PubChem CID43912618
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one
SMILESCCCCOc1ccccc1CC1C(=O)Nc2c(C)cc(C)cc21
InChIInChI=1S/C21H25NO2/c1-4-5-10-24-19-9-7-6-8-16(19)13-18-17-12-14(2)11-15(3)20(17)22-21(18)23/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,22,23)
InChIKeyHXQQNBUCRBCZRM-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 40784158
3-[(2-ethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912357
(5S)-5-[(2-pentoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 142938425
(3R)-3-[(2-bromophenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 98160364
N-[(3R)-5,7-dimethyl-2-oxo-1-[(2-pentoxyphenyl)methyl]-3H-indol-3-yl]acetamide
CID 9178718
3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912372
1-ethyl-2-heptoxybenzene
CID 22723794
1-(2-butoxyphenyl)propan-2-one
CID 82161473
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
5-[(2-butoxyphenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 83954528
propyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102810
1-propoxy-2-[3-[3-(2-propoxyphenyl)propoxy]propyl]benzene
CID 141096936

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one (CID 43912618) is 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one is CCCCOc1ccccc1CC1C(=O)Nc2c(C)cc(C)cc21.
What is the InChIKey of 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one?
The InChIKey is HXQQNBUCRBCZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-5-10-24-19-9-7-6-8-16(19)13-18-17-12-14(2)11-15(3)20(17)22-21(18)23/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,22,23).
What are the key properties of 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one?
3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one has a molecular weight of 323.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 43912618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).