2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole

C40H39F3N2O4 — CID 173114041

IUPAC2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole
SMILESCCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(OC)cc3)ccc21.CCCCn1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C21H21NO4.C19H18F3N/c1-3-4-11-22-13-18(20(23)21(24)25)17-12-15(7-10-19(17)22)14-5-8-16(26-2)9-6-14;1-2-3-11-23-12-10-16-13-15(6-9-18(16)23)14-4-7-17(8-5-14)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25);4-10,12-13H,2-3,11H2,1H3
InChIKeyVLXFVWKLVUUMPK-UHFFFAOYSA-N
MW668.76 g/mol
LogP10.51
Rot. Bonds11

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

2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole (PubChem CID 173114041) has the molecular formula C40H39F3N2O4 and a molecular weight of 668.76 g/mol. Its IUPAC name is 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole
PubChem CID173114041
Molecular FormulaC40H39F3N2O4
Molecular Weight668.76 g/mol
Exact Mass668.29
IUPAC Name2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole
SMILESCCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(OC)cc3)ccc21.CCCCn1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C21H21NO4.C19H18F3N/c1-3-4-11-22-13-18(20(23)21(24)25)17-12-15(7-10-19(17)22)14-5-8-16(26-2)9-6-14;1-2-3-11-23-12-10-16-13-15(6-9-18(16)23)14-4-7-17(8-5-14)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25);4-10,12-13H,2-3,11H2,1H3
InChIKeyVLXFVWKLVUUMPK-UHFFFAOYSA-N
XLogP10.51
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole?
The IUPAC name of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole (CID 173114041) is 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole is CCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(OC)cc3)ccc21.CCCCn1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole?
The InChIKey is VLXFVWKLVUUMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4.C19H18F3N/c1-3-4-11-22-13-18(20(23)21(24)25)17-12-15(7-10-19(17)22)14-5-8-16(26-2)9-6-14;1-2-3-11-23-12-10-16-13-15(6-9-18(16)23)14-4-7-17(8-5-14)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25);4-10,12-13H,2-3,11H2,1H3.
What are the key properties of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole?
2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole has a molecular weight of 668.76 g/mol, XLogP of 10.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 173114041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).