1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one

C21H22O3 — CID 102282365

IUPAC1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one
SMILESCOc1ccccc1[C@@H]1c2ccccc2[C@H](CC(C)=O)[C@H]1C(C)=O
InChIInChI=1S/C21H22O3/c1-13(22)12-18-15-8-4-5-9-16(15)21(20(18)14(2)23)17-10-6-7-11-19(17)24-3/h4-11,18,20-21H,12H2,1-3H3/t18-,20+,21-/m0/s1
InChIKeyOSLBDKFGYYPGFT-TYPHKJRUSA-N
MW322.40 g/mol
LogP4.11
Rot. Bonds5

About 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one

1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one (PubChem CID 102282365) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one
PubChem CID102282365
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one
SMILESCOc1ccccc1[C@@H]1c2ccccc2[C@H](CC(C)=O)[C@H]1C(C)=O
InChIInChI=1S/C21H22O3/c1-13(22)12-18-15-8-4-5-9-16(15)21(20(18)14(2)23)17-10-6-7-11-19(17)24-3/h4-11,18,20-21H,12H2,1-3H3/t18-,20+,21-/m0/s1
InChIKeyOSLBDKFGYYPGFT-TYPHKJRUSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one?
The IUPAC name of 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one (CID 102282365) is 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one?
The canonical SMILES for 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one is COc1ccccc1[C@@H]1c2ccccc2[C@H](CC(C)=O)[C@H]1C(C)=O.
What is the InChIKey of 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one?
The InChIKey is OSLBDKFGYYPGFT-TYPHKJRUSA-N. The full InChI is InChI=1S/C21H22O3/c1-13(22)12-18-15-8-4-5-9-16(15)21(20(18)14(2)23)17-10-6-7-11-19(17)24-3/h4-11,18,20-21H,12H2,1-3H3/t18-,20+,21-/m0/s1.
What are the key properties of 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one?
1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one has a molecular weight of 322.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2-acetyl-3-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]propan-2-one is sourced from PubChem (CID 102282365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).