3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid

C30H26Br2N2O5 — CID 25165165

IUPAC3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid
SMILESCC(C)c1onc(COc2c(Br)cccc2Br)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C30H26Br2N2O5/c1-18(2)28-23(26(33-39-28)17-38-29-24(31)7-4-8-25(29)32)16-37-22-9-10-27-20(14-22)11-12-34(27)15-19-5-3-6-21(13-19)30(35)36/h3-14,18H,15-17H2,1-2H3,(H,35,36)
InChIKeyKOLVFTXFXLNKHT-UHFFFAOYSA-N
MW654.36 g/mol
LogP8.18
Rot. Bonds10

About 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid

3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid (PubChem CID 25165165) has the molecular formula C30H26Br2N2O5 and a molecular weight of 654.36 g/mol. Its IUPAC name is 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid
PubChem CID25165165
Molecular FormulaC30H26Br2N2O5
Molecular Weight654.36 g/mol
Exact Mass652.02
IUPAC Name3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid
SMILESCC(C)c1onc(COc2c(Br)cccc2Br)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C30H26Br2N2O5/c1-18(2)28-23(26(33-39-28)17-38-29-24(31)7-4-8-25(29)32)16-37-22-9-10-27-20(14-22)11-12-34(27)15-19-5-3-6-21(13-19)30(35)36/h3-14,18H,15-17H2,1-2H3,(H,35,36)
InChIKeyKOLVFTXFXLNKHT-UHFFFAOYSA-N
XLogP8.18
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.36
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid (CID 25165165) is 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid is CC(C)c1onc(COc2c(Br)cccc2Br)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?
The InChIKey is KOLVFTXFXLNKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Br2N2O5/c1-18(2)28-23(26(33-39-28)17-38-29-24(31)7-4-8-25(29)32)16-37-22-9-10-27-20(14-22)11-12-34(27)15-19-5-3-6-21(13-19)30(35)36/h3-14,18H,15-17H2,1-2H3,(H,35,36).
What are the key properties of 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?
3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid has a molecular weight of 654.36 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-[(2,6-dibromophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 25165165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).