2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid

C27H24ClNO5 — CID 10184159

IUPAC2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc2c(c1)c(Cc1cccc(OC(C)C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClNO5/c1-16-23(14-18-5-4-6-22(13-18)34-17(2)27(31)32)24-15-21(33-3)11-12-25(24)29(16)26(30)19-7-9-20(28)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,31,32)
InChIKeyUZJIHIMYKLEBBQ-UHFFFAOYSA-N
MW477.94 g/mol
LogP5.74
Rot. Bonds7

About 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid

2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 10184159) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
PubChem CID10184159
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc2c(c1)c(Cc1cccc(OC(C)C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClNO5/c1-16-23(14-18-5-4-6-22(13-18)34-17(2)27(31)32)24-15-21(33-3)11-12-25(24)29(16)26(30)19-7-9-20(28)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,31,32)
InChIKeyUZJIHIMYKLEBBQ-UHFFFAOYSA-N
XLogP5.74
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 10143252
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
(4-chlorophenyl)-[3-(2,3-dihydroxypropyl)-5-methoxy-2-methylindol-1-yl]methanone
CID 154158103
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea
CID 15027397
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-phenyl-1H-pyrazol-3-one
CID 18995214
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 78018818

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid (CID 10184159) is 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid is COc1ccc2c(c1)c(Cc1cccc(OC(C)C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid?
The InChIKey is UZJIHIMYKLEBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-16-23(14-18-5-4-6-22(13-18)34-17(2)27(31)32)24-15-21(33-3)11-12-25(24)29(16)26(30)19-7-9-20(28)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid?
2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 477.94 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10184159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).