1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one

C23H22F3NO3 — CID 10319801

IUPAC1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3)cn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C23H22F3NO3/c1-22(2,3)20(28)13-27-12-18(17-10-9-16(30-4)11-19(17)27)21(29)14-5-7-15(8-6-14)23(24,25)26/h5-12H,13H2,1-4H3
InChIKeyZCWGVOLQBLCALP-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.51
Rot. Bonds5

About 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one

1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 10319801) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID10319801
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3)cn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C23H22F3NO3/c1-22(2,3)20(28)13-27-12-18(17-10-9-16(30-4)11-19(17)27)21(29)14-5-7-15(8-6-14)23(24,25)26/h5-12H,13H2,1-4H3
InChIKeyZCWGVOLQBLCALP-UHFFFAOYSA-N
XLogP5.51
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Clometacin
CID 33176
Tiplasinin
CID 6450819
Jwh 081
CID 10547208
Jwh 302
CID 11493740
Jwh 250
CID 44397540
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Pci-34051
CID 24753719
Ketone, indol-3-yl p-methoxyphenyl (6CI,8CI)
CID 211017
SR-18
CID 53394099
Methanone, (2-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 11268746
6-Methoxy-1-methyl-1H-indole-3-carbaldehyde
CID 1382010

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one (CID 10319801) is 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3)cn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is ZCWGVOLQBLCALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-22(2,3)20(28)13-27-12-18(17-10-9-16(30-4)11-19(17)27)21(29)14-5-7-15(8-6-14)23(24,25)26/h5-12H,13H2,1-4H3.
What are the key properties of 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one?
1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 417.43 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-3-[4-(trifluoromethyl)benzoyl]indol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10319801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).