3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride

C24H29ClF2N2O2 — CID 44535251

IUPAC3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride
SMILESCC1(CCCCN2CCC(Oc3ccc(F)cc3F)CC2)C(=O)Nc2ccccc21.Cl
InChIInChI=1S/C24H28F2N2O2.ClH/c1-24(19-6-2-3-7-21(19)27-23(24)29)12-4-5-13-28-14-10-18(11-15-28)30-22-9-8-17(25)16-20(22)26;/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,27,29);1H
InChIKeyMSBSRLNXJVRKMH-UHFFFAOYSA-N
MW450.96 g/mol
LogP5.31
Rot. Bonds7

About 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride

3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride (PubChem CID 44535251) has the molecular formula C24H29ClF2N2O2 and a molecular weight of 450.96 g/mol. Its IUPAC name is 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride
PubChem CID44535251
Molecular FormulaC24H29ClF2N2O2
Molecular Weight450.96 g/mol
Exact Mass450.19
IUPAC Name3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride
SMILESCC1(CCCCN2CCC(Oc3ccc(F)cc3F)CC2)C(=O)Nc2ccccc21.Cl
InChIInChI=1S/C24H28F2N2O2.ClH/c1-24(19-6-2-3-7-21(19)27-23(24)29)12-4-5-13-28-14-10-18(11-15-28)30-22-9-8-17(25)16-20(22)26;/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,27,29);1H
InChIKeyMSBSRLNXJVRKMH-UHFFFAOYSA-N
XLogP5.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.96
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride?
The IUPAC name of 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride (CID 44535251) is 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride.
What is the SMILES notation for 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride?
The canonical SMILES for 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride is CC1(CCCCN2CCC(Oc3ccc(F)cc3F)CC2)C(=O)Nc2ccccc21.Cl.
What is the InChIKey of 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride?
The InChIKey is MSBSRLNXJVRKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2.ClH/c1-24(19-6-2-3-7-21(19)27-23(24)29)12-4-5-13-28-14-10-18(11-15-28)30-22-9-8-17(25)16-20(22)26;/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,27,29);1H.
What are the key properties of 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride?
3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride has a molecular weight of 450.96 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]butyl]-3-methyl-1H-indol-2-one;hydrochloride is sourced from PubChem (CID 44535251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).