ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate

C34H24F2N2O3 — CID 56954677

IUPACethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(-c3c(-c4ccc(C(C)=O)cc4)[nH]c4c(F)cc(F)cc34)c3ccccc3n2)cc1
InChIInChI=1S/C34H24F2N2O3/c1-3-41-34(40)23-14-10-21(11-15-23)30-18-26(25-6-4-5-7-29(25)37-30)31-27-16-24(35)17-28(36)33(27)38-32(31)22-12-8-20(9-13-22)19(2)39/h4-18,38H,3H2,1-2H3
InChIKeyUQUPBTUOBJTAGH-UHFFFAOYSA-N
MW546.57 g/mol
LogP8.37
Rot. Bonds6

About ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate

ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate (PubChem CID 56954677) has the molecular formula C34H24F2N2O3 and a molecular weight of 546.57 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate
PubChem CID56954677
Molecular FormulaC34H24F2N2O3
Molecular Weight546.57 g/mol
Exact Mass546.18
IUPAC Nameethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(-c3c(-c4ccc(C(C)=O)cc4)[nH]c4c(F)cc(F)cc34)c3ccccc3n2)cc1
InChIInChI=1S/C34H24F2N2O3/c1-3-41-34(40)23-14-10-21(11-15-23)30-18-26(25-6-4-5-7-29(25)37-30)31-27-16-24(35)17-28(36)33(27)38-32(31)22-12-8-20(9-13-22)19(2)39/h4-18,38H,3H2,1-2H3
InChIKeyUQUPBTUOBJTAGH-UHFFFAOYSA-N
XLogP8.37
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate 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 ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate (CID 56954677) is ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate is CCOC(=O)c1ccc(-c2cc(-c3c(-c4ccc(C(C)=O)cc4)[nH]c4c(F)cc(F)cc34)c3ccccc3n2)cc1.
What is the InChIKey of ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate?
The InChIKey is UQUPBTUOBJTAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2N2O3/c1-3-41-34(40)23-14-10-21(11-15-23)30-18-26(25-6-4-5-7-29(25)37-30)31-27-16-24(35)17-28(36)33(27)38-32(31)22-12-8-20(9-13-22)19(2)39/h4-18,38H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate?
ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate has a molecular weight of 546.57 g/mol, XLogP of 8.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(4-acetylphenyl)-5,7-difluoro-1H-indol-3-yl]quinolin-2-yl]benzoate is sourced from PubChem (CID 56954677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).