2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H23F6N3O — CID 86671004

IUPAC2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc2c(ccn2C2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)21(33,23(27,28)29)17-3-1-15(2-4-17)14-31-10-8-19(9-11-31)32-12-7-16-13-18(30)5-6-20(16)32/h1-7,12-13,19,33H,8-11,14,30H2
InChIKeyUUGZTDBGEYAWDE-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.37
Rot. Bonds4

About 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 86671004) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID86671004
Molecular FormulaC23H23F6N3O
Molecular Weight471.45 g/mol
Exact Mass471.17
IUPAC Name2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc2c(ccn2C2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)21(33,23(27,28)29)17-3-1-15(2-4-17)14-31-10-8-19(9-11-31)32-12-7-16-13-18(30)5-6-20(16)32/h1-7,12-13,19,33H,8-11,14,30H2
InChIKeyUUGZTDBGEYAWDE-UHFFFAOYSA-N
XLogP5.37
TPSA54.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 86671004) is 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc2c(ccn2C2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is UUGZTDBGEYAWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O/c24-22(25,26)21(33,23(27,28)29)17-3-1-15(2-4-17)14-31-10-8-19(9-11-31)32-12-7-16-13-18(30)5-6-20(16)32/h1-7,12-13,19,33H,8-11,14,30H2.
What are the key properties of 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 471.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(5-aminoindol-1-yl)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 86671004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).