1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one

C21H22FNO2 — CID 58303978

IUPAC1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one
SMILESCCOc1c(F)ccc2c1c(CC(=O)CCc1ccccc1)cn2C
InChIInChI=1S/C21H22FNO2/c1-3-25-21-18(22)11-12-19-20(21)16(14-23(19)2)13-17(24)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3
InChIKeyDOZDTIDPZNKFDB-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.46
Rot. Bonds7

About 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one

1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one (PubChem CID 58303978) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one
PubChem CID58303978
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one
SMILESCCOc1c(F)ccc2c1c(CC(=O)CCc1ccccc1)cn2C
InChIInChI=1S/C21H22FNO2/c1-3-25-21-18(22)11-12-19-20(21)16(14-23(19)2)13-17(24)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3
InChIKeyDOZDTIDPZNKFDB-UHFFFAOYSA-N
XLogP4.46
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;5-fluoro-1-methyl-4-phenylmethoxy-3-propylindole
CID 123524906
2-(5-fluoro-4-methoxy-1-methylindol-3-yl)acetic acid
CID 58304033
2-[4-[(3-chlorophenyl)methoxy]-5-fluoro-1-methylindol-3-yl]-N-methylethanamine
CID 50997397
3-ethyl-4,5-difluoro-1-methylindole
CID 126610746
2-[5-fluoro-1-methyl-4-(2-phenoxyethoxy)indol-3-yl]propan-1-amine
CID 123176452
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
N-[2-(1-methyl-5-phenylmethoxyindol-3-yl)ethyl]propanamide
CID 84580371
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
methanamine;1-phenylpentan-3-one
CID 167492251
2-[5-fluoro-4-[2-(4-methoxyphenyl)ethoxy]-1-methylindol-3-yl]propan-1-amine
CID 123329712
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
1-(4-ethoxyphenyl)hexan-3-one
CID 64505470

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one (CID 58303978) is 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one is CCOc1c(F)ccc2c1c(CC(=O)CCc1ccccc1)cn2C.
What is the InChIKey of 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one?
The InChIKey is DOZDTIDPZNKFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-3-25-21-18(22)11-12-19-20(21)16(14-23(19)2)13-17(24)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3.
What are the key properties of 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one?
1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one has a molecular weight of 339.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-5-fluoro-1-methylindol-3-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 58303978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).