2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C25H24F6N2O — CID 90068392

IUPAC2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(C)C=CC=C(c2ccc3c(c2)CCN3Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)N1
InChIInChI=1S/C25H24F6N2O/c1-22(2)12-3-4-20(32-22)17-7-10-21-18(14-17)11-13-33(21)15-16-5-8-19(9-6-16)23(34,24(26,27)28)25(29,30)31/h3-10,12,14,32,34H,11,13,15H2,1-2H3
InChIKeyBHFOEUXFILZOSK-UHFFFAOYSA-N
MW482.47 g/mol
LogP5.84
Rot. Bonds4

About 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 90068392) has the molecular formula C25H24F6N2O and a molecular weight of 482.47 g/mol. Its IUPAC name is 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID90068392
Molecular FormulaC25H24F6N2O
Molecular Weight482.47 g/mol
Exact Mass482.18
IUPAC Name2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(C)C=CC=C(c2ccc3c(c2)CCN3Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)N1
InChIInChI=1S/C25H24F6N2O/c1-22(2)12-3-4-20(32-22)17-7-10-21-18(14-17)11-13-33(21)15-16-5-8-19(9-6-16)23(34,24(26,27)28)25(29,30)31/h3-10,12,14,32,34H,11,13,15H2,1-2H3
InChIKeyBHFOEUXFILZOSK-UHFFFAOYSA-N
XLogP5.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 90068392) is 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1(C)C=CC=C(c2ccc3c(c2)CCN3Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)N1.
What is the InChIKey of 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is BHFOEUXFILZOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O/c1-22(2)12-3-4-20(32-22)17-7-10-21-18(14-17)11-13-33(21)15-16-5-8-19(9-6-16)23(34,24(26,27)28)25(29,30)31/h3-10,12,14,32,34H,11,13,15H2,1-2H3.
What are the key properties of 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 482.47 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 90068392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).