1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one

C22H21F2NO3 — CID 10000155

IUPAC1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(F)c(F)c3)cn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C22H21F2NO3/c1-22(2,3)20(26)12-25-11-16(15-7-6-14(28-4)10-19(15)25)21(27)13-5-8-17(23)18(24)9-13/h5-11H,12H2,1-4H3
InChIKeyMWYVGMJHYCRYSK-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.77
Rot. Bonds5

About 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one

1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 10000155) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID10000155
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(F)c(F)c3)cn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C22H21F2NO3/c1-22(2,3)20(26)12-25-11-16(15-7-6-14(28-4)10-19(15)25)21(27)13-5-8-17(23)18(24)9-13/h5-11H,12H2,1-4H3
InChIKeyMWYVGMJHYCRYSK-UHFFFAOYSA-N
XLogP4.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.77
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
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
6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11508949

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one (CID 10000155) is 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)c3ccc(F)c(F)c3)cn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is MWYVGMJHYCRYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c1-22(2,3)20(26)12-25-11-16(15-7-6-14(28-4)10-19(15)25)21(27)13-5-8-17(23)18(24)9-13/h5-11H,12H2,1-4H3.
What are the key properties of 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one?
1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 385.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorobenzoyl)-6-methoxyindol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10000155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).