1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one

C19H21NO2 — CID 10402253

IUPAC1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one
SMILESCOc1cc(C)c2c(c1)C(C)(C)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H21NO2/c1-13-10-15(22-4)11-16-17(13)20(18(21)19(16,2)3)12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
InChIKeyBLTJNAOYBDEIML-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.83
Rot. Bonds3

About 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one

1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one (PubChem CID 10402253) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one.

Molecular Properties

Compound Name1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one
PubChem CID10402253
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one
SMILESCOc1cc(C)c2c(c1)C(C)(C)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H21NO2/c1-13-10-15(22-4)11-16-17(13)20(18(21)19(16,2)3)12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
InChIKeyBLTJNAOYBDEIML-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid
CID 175312134
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
3-benzyl-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276943
(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 41254809
ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
CID 102487576
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
(1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 58830642
(5R,6S)-1,3,5-tribenzyl-6-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 166443703
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-4-phenyl-4H-pyrimidin-2-one
CID 134944587

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one?
The IUPAC name of 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one (CID 10402253) is 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one.
What is the SMILES notation for 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one?
The canonical SMILES for 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one is COc1cc(C)c2c(c1)C(C)(C)C(=O)N2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one?
The InChIKey is BLTJNAOYBDEIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13-10-15(22-4)11-16-17(13)20(18(21)19(16,2)3)12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3.
What are the key properties of 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one?
1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one has a molecular weight of 295.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one is sourced from PubChem (CID 10402253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).