1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one

C23H27FN2O3 — CID 42565620

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
SMILESCc1c(CC(=O)N2CCC[C@@H](O)C2)c2c(n1Cc1ccc(F)cc1)CCCC2=O
InChIInChI=1S/C23H27FN2O3/c1-15-19(12-22(29)25-11-3-4-18(27)14-25)23-20(5-2-6-21(23)28)26(15)13-16-7-9-17(24)10-8-16/h7-10,18,27H,2-6,11-14H2,1H3/t18-/m1/s1
InChIKeyDFEQBVVZDZZVBT-GOSISDBHSA-N
MW398.48 g/mol
LogP3.03
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one

1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one (PubChem CID 42565620) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
PubChem CID42565620
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
SMILESCc1c(CC(=O)N2CCC[C@@H](O)C2)c2c(n1Cc1ccc(F)cc1)CCCC2=O
InChIInChI=1S/C23H27FN2O3/c1-15-19(12-22(29)25-11-3-4-18(27)14-25)23-20(5-2-6-21(23)28)26(15)13-16-7-9-17(24)10-8-16/h7-10,18,27H,2-6,11-14H2,1H3/t18-/m1/s1
InChIKeyDFEQBVVZDZZVBT-GOSISDBHSA-N
XLogP3.03
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one (CID 42565620) is 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one is Cc1c(CC(=O)N2CCC[C@@H](O)C2)c2c(n1Cc1ccc(F)cc1)CCCC2=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one?
The InChIKey is DFEQBVVZDZZVBT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15-19(12-22(29)25-11-3-4-18(27)14-25)23-20(5-2-6-21(23)28)26(15)13-16-7-9-17(24)10-8-16/h7-10,18,27H,2-6,11-14H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one?
1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one has a molecular weight of 398.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 42565620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).