1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride

C25H30ClFN2O3 — CID 19075031

IUPAC1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride
SMILESCOc1ccc2c(c1)C(C)(C)C(=O)N2CCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C25H29FN2O3.ClH/c1-25(2)21-16-20(31-3)8-9-22(21)28(24(25)30)15-14-27-12-10-18(11-13-27)23(29)17-4-6-19(26)7-5-17;/h4-9,16,18H,10-15H2,1-3H3;1H
InChIKeyXWXWUTPYYXYWKF-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.48
Rot. Bonds6

About 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride

1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride (PubChem CID 19075031) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride
PubChem CID19075031
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC Name1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride
SMILESCOc1ccc2c(c1)C(C)(C)C(=O)N2CCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C25H29FN2O3.ClH/c1-25(2)21-16-20(31-3)8-9-22(21)28(24(25)30)15-14-27-12-10-18(11-13-27)23(29)17-4-6-19(26)7-5-17;/h4-9,16,18H,10-15H2,1-3H3;1H
InChIKeyXWXWUTPYYXYWKF-UHFFFAOYSA-N
XLogP4.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride?
The IUPAC name of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride (CID 19075031) is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride?
The canonical SMILES for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride is COc1ccc2c(c1)C(C)(C)C(=O)N2CCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride?
The InChIKey is XWXWUTPYYXYWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3.ClH/c1-25(2)21-16-20(31-3)8-9-22(21)28(24(25)30)15-14-27-12-10-18(11-13-27)23(29)17-4-6-19(26)7-5-17;/h4-9,16,18H,10-15H2,1-3H3;1H.
What are the key properties of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride?
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride has a molecular weight of 460.98 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride is sourced from PubChem (CID 19075031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).