(3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one

C21H23FO2 — CID 160953531

IUPAC(3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one
SMILESCC[C@H](C(=O)CC1Cc2ccccc2C1OC)c1ccc(F)cc1
InChIInChI=1S/C21H23FO2/c1-3-18(14-8-10-17(22)11-9-14)20(23)13-16-12-15-6-4-5-7-19(15)21(16)24-2/h4-11,16,18,21H,3,12-13H2,1-2H3/t16?,18-,21?/m0/s1
InChIKeySWBRIOOEDLWIOS-JGCRXCKMSA-N
MW326.41 g/mol
LogP4.84
Rot. Bonds6

About (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one

(3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one (PubChem CID 160953531) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one
PubChem CID160953531
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name(3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one
SMILESCC[C@H](C(=O)CC1Cc2ccccc2C1OC)c1ccc(F)cc1
InChIInChI=1S/C21H23FO2/c1-3-18(14-8-10-17(22)11-9-14)20(23)13-16-12-15-6-4-5-7-19(15)21(16)24-2/h4-11,16,18,21H,3,12-13H2,1-2H3/t16?,18-,21?/m0/s1
InChIKeySWBRIOOEDLWIOS-JGCRXCKMSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)-3-[(2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]-2-oxopropyl]oxane-4-carboxamide
CID 161341798
(2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158948041
(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)butanamide
CID 130277790
(2S)-2-(cyclopropylmethylamino)-2-(4-fluorophenyl)-N-[(1S,2S)-1-methoxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 137441244
[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 137441238
[(1S,2S)-2-[[(2S)-2-(4-fluorophenyl)butanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 130277303
N-[(1R)-1-(4-fluorophenyl)-2-[(1-methoxy-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 137441255
2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534059
(2S)-2-amino-N-[(1R,2R)-1-ethoxy-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)acetamide
CID 130277377
(1S)-3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methoxy-1-phenylpropan-2-one
CID 159876841
3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one
CID 159181158
tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 160671581

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one (CID 160953531) is (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one is CC[C@H](C(=O)CC1Cc2ccccc2C1OC)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one?
The InChIKey is SWBRIOOEDLWIOS-JGCRXCKMSA-N. The full InChI is InChI=1S/C21H23FO2/c1-3-18(14-8-10-17(22)11-9-14)20(23)13-16-12-15-6-4-5-7-19(15)21(16)24-2/h4-11,16,18,21H,3,12-13H2,1-2H3/t16?,18-,21?/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one?
(3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one has a molecular weight of 326.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one is sourced from PubChem (CID 160953531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).