2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid

C70H66F3N3O10 — CID 87600334

IUPAC2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21.CCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(OC)cc3)ccc21.Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H27NO3.C21H18F3NO3.C21H21NO4/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4;1-2-3-10-25-12-17(19(26)20(27)28)16-11-14(6-9-18(16)25)13-4-7-15(8-5-13)21(22,23)24;1-3-4-11-22-13-18(20(23)21(24)25)17-12-15(7-10-19(17)22)14-5-8-16(26-2)9-6-14/h5-15,17H,16H2,1-4H3,(H,31,32);4-9,11-12H,2-3,10H2,1H3,(H,27,28);5-10,12-13H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyLKQRWVRTKVHKLJ-UHFFFAOYSA-N
MW1166.30 g/mol
LogP16.01
Rot. Bonds18

About 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid

2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 87600334) has the molecular formula C70H66F3N3O10 and a molecular weight of 1166.30 g/mol. Its IUPAC name is 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
PubChem CID87600334
Molecular FormulaC70H66F3N3O10
Molecular Weight1166.30 g/mol
Exact Mass1165.47
IUPAC Name2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21.CCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(OC)cc3)ccc21.Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H27NO3.C21H18F3NO3.C21H21NO4/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4;1-2-3-10-25-12-17(19(26)20(27)28)16-11-14(6-9-18(16)25)13-4-7-15(8-5-13)21(22,23)24;1-3-4-11-22-13-18(20(23)21(24)25)17-12-15(7-10-19(17)22)14-5-8-16(26-2)9-6-14/h5-15,17H,16H2,1-4H3,(H,31,32);4-9,11-12H,2-3,10H2,1H3,(H,27,28);5-10,12-13H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyLKQRWVRTKVHKLJ-UHFFFAOYSA-N
XLogP16.01
TPSA187.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.30
LogP ≤ 516.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic 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 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid (CID 87600334) is 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid is CCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21.CCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(OC)cc3)ccc21.Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is LKQRWVRTKVHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3.C21H18F3NO3.C21H21NO4/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4;1-2-3-10-25-12-17(19(26)20(27)28)16-11-14(6-9-18(16)25)13-4-7-15(8-5-13)21(22,23)24;1-3-4-11-22-13-18(20(23)21(24)25)17-12-15(7-10-19(17)22)14-5-8-16(26-2)9-6-14/h5-15,17H,16H2,1-4H3,(H,31,32);4-9,11-12H,2-3,10H2,1H3,(H,27,28);5-10,12-13H,3-4,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid?
2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 1166.30 g/mol, XLogP of 16.01, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid;2-[1-butyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 87600334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).