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

C28H27NO4 — CID 59430819

IUPAC(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2c(C)n(Cc3cccc(CO[C@H](C)C(=O)O)c3)c3ccccc23)cc1
InChIInChI=1S/C28H27NO4/c1-18-11-13-23(14-12-18)27(30)26-19(2)29(25-10-5-4-9-24(25)26)16-21-7-6-8-22(15-21)17-33-20(3)28(31)32/h4-15,20H,16-17H2,1-3H3,(H,31,32)/t20-/m1/s1
InChIKeyQZDWGCCDMRZNAI-HXUWFJFHSA-N
MW441.53 g/mol
LogP5.53
Rot. Bonds8

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

(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid (PubChem CID 59430819) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
PubChem CID59430819
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2c(C)n(Cc3cccc(CO[C@H](C)C(=O)O)c3)c3ccccc23)cc1
InChIInChI=1S/C28H27NO4/c1-18-11-13-23(14-12-18)27(30)26-19(2)29(25-10-5-4-9-24(25)26)16-21-7-6-8-22(15-21)17-33-20(3)28(31)32/h4-15,20H,16-17H2,1-3H3,(H,31,32)/t20-/m1/s1
InChIKeyQZDWGCCDMRZNAI-HXUWFJFHSA-N
XLogP5.53
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082
(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59430947
(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 25166141
(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430934
(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430835
1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid
CID 59430978
(2R)-2-[(3-hydroxyphenyl)methoxy]propanoic acid
CID 104875246
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681
(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792843
(2R)-2-[[3-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-1-morpholin-4-ylpropan-1-one
CID 173085330
2-[(1-benzylindazol-3-yl)methoxy]propanoic acid
CID 163783717

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid?
The IUPAC name of (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid (CID 59430819) is (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid is Cc1ccc(C(=O)c2c(C)n(Cc3cccc(CO[C@H](C)C(=O)O)c3)c3ccccc23)cc1.
What is the InChIKey of (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid?
The InChIKey is QZDWGCCDMRZNAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27NO4/c1-18-11-13-23(14-12-18)27(30)26-19(2)29(25-10-5-4-9-24(25)26)16-21-7-6-8-22(15-21)17-33-20(3)28(31)32/h4-15,20H,16-17H2,1-3H3,(H,31,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid?
(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid has a molecular weight of 441.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59430819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).