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

C29H24Cl2N2O4 — CID 25167167

IUPAC3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Cc3cccc(C(=O)O)c3)c[nH]c2c1
InChIInChI=1S/C29H24Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)7-4-8-24(26)31)15-36-20-9-10-21-19(14-32-25(21)13-20)12-17-5-3-6-18(11-17)29(34)35/h3-11,13-14,16,32H,12,15H2,1-2H3,(H,34,35)
InChIKeyPUMKNVRDHABPBG-UHFFFAOYSA-N
MW535.43 g/mol
LogP8.12
Rot. Bonds8

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

3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid (PubChem CID 25167167) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid
PubChem CID25167167
Molecular FormulaC29H24Cl2N2O4
Molecular Weight535.43 g/mol
Exact Mass534.11
IUPAC Name3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Cc3cccc(C(=O)O)c3)c[nH]c2c1
InChIInChI=1S/C29H24Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)7-4-8-24(26)31)15-36-20-9-10-21-19(14-32-25(21)13-20)12-17-5-3-6-18(11-17)29(34)35/h3-11,13-14,16,32H,12,15H2,1-2H3,(H,34,35)
InChIKeyPUMKNVRDHABPBG-UHFFFAOYSA-N
XLogP8.12
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid (CID 25167167) is 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Cc3cccc(C(=O)O)c3)c[nH]c2c1.
What is the InChIKey of 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid?
The InChIKey is PUMKNVRDHABPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)7-4-8-24(26)31)15-36-20-9-10-21-19(14-32-25(21)13-20)12-17-5-3-6-18(11-17)29(34)35/h3-11,13-14,16,32H,12,15H2,1-2H3,(H,34,35).
What are the key properties of 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid?
3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid has a molecular weight of 535.43 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 25167167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).