2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid

C26H23NO4 — CID 59430729

IUPAC2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid
SMILESCc1ccc(C(=O)c2c(C)n(-c3ccc(COCC(=O)O)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H23NO4/c1-17-7-11-20(12-8-17)26(30)25-18(2)27(23-6-4-3-5-22(23)25)21-13-9-19(10-14-21)15-31-16-24(28)29/h3-14H,15-16H2,1-2H3,(H,28,29)
InChIKeyVOWRTTMVRLCMHZ-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.08
Rot. Bonds7

About 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid

2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid (PubChem CID 59430729) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid
PubChem CID59430729
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid
SMILESCc1ccc(C(=O)c2c(C)n(-c3ccc(COCC(=O)O)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H23NO4/c1-17-7-11-20(12-8-17)26(30)25-18(2)27(23-6-4-3-5-22(23)25)21-13-9-19(10-14-21)15-31-16-24(28)29/h3-14H,15-16H2,1-2H3,(H,28,29)
InChIKeyVOWRTTMVRLCMHZ-UHFFFAOYSA-N
XLogP5.08
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[2-(4-methylbenzoyl)benzimidazol-1-yl]phenyl]methoxy]acetic acid
CID 142995441
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid
CID 171347662
[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate
CID 23883919
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
2-[[4-(hydroxymethyl)phenyl]methoxy]acetic acid
CID 96559713
1-[4-[2-(phenylmethoxymethyl)benzimidazol-1-yl]phenyl]ethanone
CID 118366528
(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
CID 59430819
bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]methanone
CID 102359107
2,6-dimethyl-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 126617950
2-amino-1-[5-hydroxy-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 170858004
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid (CID 59430729) is 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid is Cc1ccc(C(=O)c2c(C)n(-c3ccc(COCC(=O)O)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid?
The InChIKey is VOWRTTMVRLCMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-17-7-11-20(12-8-17)26(30)25-18(2)27(23-6-4-3-5-22(23)25)21-13-9-19(10-14-21)15-31-16-24(28)29/h3-14H,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid?
2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid has a molecular weight of 413.47 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-methyl-3-(4-methylbenzoyl)indol-1-yl]phenyl]methoxy]acetic acid is sourced from PubChem (CID 59430729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).