3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid

C29H22Cl2N2O5 — CID 25165363

IUPAC3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2C(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H22Cl2N2O5/c1-16(2)27-21(26(32-38-27)25-22(30)7-4-8-23(25)31)15-37-20-9-10-24-17(14-20)11-12-33(24)28(34)18-5-3-6-19(13-18)29(35)36/h3-14,16H,15H2,1-2H3,(H,35,36)
InChIKeyUMTHYRBJTMSSET-UHFFFAOYSA-N
MW549.41 g/mol
LogP7.69
Rot. Bonds7

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

3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid (PubChem CID 25165363) has the molecular formula C29H22Cl2N2O5 and a molecular weight of 549.41 g/mol. Its IUPAC name is 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid
PubChem CID25165363
Molecular FormulaC29H22Cl2N2O5
Molecular Weight549.41 g/mol
Exact Mass548.09
IUPAC Name3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2C(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H22Cl2N2O5/c1-16(2)27-21(26(32-38-27)25-22(30)7-4-8-23(25)31)15-37-20-9-10-24-17(14-20)11-12-33(24)28(34)18-5-3-6-19(13-18)29(35)36/h3-14,16H,15H2,1-2H3,(H,35,36)
InChIKeyUMTHYRBJTMSSET-UHFFFAOYSA-N
XLogP7.69
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 57.69
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-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid (CID 25165363) is 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2C(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid?
The InChIKey is UMTHYRBJTMSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O5/c1-16(2)27-21(26(32-38-27)25-22(30)7-4-8-23(25)31)15-37-20-9-10-24-17(14-20)11-12-33(24)28(34)18-5-3-6-19(13-18)29(35)36/h3-14,16H,15H2,1-2H3,(H,35,36).
What are the key properties of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid?
3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid has a molecular weight of 549.41 g/mol, XLogP of 7.69, 7 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-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]benzoic acid is sourced from PubChem (CID 25165363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).