3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid

C22H19BrN2O4 — CID 11487863

IUPAC3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
SMILESCc1oc(-c2ccc(Br)cc2)nc1COc1ccc2c(ccn2CCC(=O)O)c1
InChIInChI=1S/C22H19BrN2O4/c1-14-19(24-22(29-14)15-2-4-17(23)5-3-15)13-28-18-6-7-20-16(12-18)8-10-25(20)11-9-21(26)27/h2-8,10,12H,9,11,13H2,1H3,(H,26,27)
InChIKeyIXGJCJKVZOUKET-UHFFFAOYSA-N
MW455.31 g/mol
LogP5.42
Rot. Bonds7

About 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid

3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid (PubChem CID 11487863) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
PubChem CID11487863
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
SMILESCc1oc(-c2ccc(Br)cc2)nc1COc1ccc2c(ccn2CCC(=O)O)c1
InChIInChI=1S/C22H19BrN2O4/c1-14-19(24-22(29-14)15-2-4-17(23)5-3-15)13-28-18-6-7-20-16(12-18)8-10-25(20)11-9-21(26)27/h2-8,10,12H,9,11,13H2,1H3,(H,26,27)
InChIKeyIXGJCJKVZOUKET-UHFFFAOYSA-N
XLogP5.42
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
CID 11442504
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
2-[5-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 11270717
3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indazol-1-yl]propanoic acid
CID 10249871
7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 69279606
4-[5-methyl-4-[(3-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 53213294
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
5-(5-bromoindol-1-yl)pentanoic acid
CID 43152065
2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
CID 11155355
2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetic acid
CID 11419744
N-methyl-4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzamide
CID 20916670
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
CID 10385776

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid (CID 11487863) is 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid is Cc1oc(-c2ccc(Br)cc2)nc1COc1ccc2c(ccn2CCC(=O)O)c1.
What is the InChIKey of 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid?
The InChIKey is IXGJCJKVZOUKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-14-19(24-22(29-14)15-2-4-17(23)5-3-15)13-28-18-6-7-20-16(12-18)8-10-25(20)11-9-21(26)27/h2-8,10,12H,9,11,13H2,1H3,(H,26,27).
What are the key properties of 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid?
3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid has a molecular weight of 455.31 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11487863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).