3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one

C26H26F2N2O2 — CID 71695635

IUPAC3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(F)cc1F)c1c[nH]c2ccccc12)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H26F2N2O2/c27-16-5-6-19(23(28)9-16)21(22-14-29-24-4-2-1-3-20(22)24)10-25(31)30-17-7-15-8-18(30)13-26(32,11-15)12-17/h1-6,9,14-15,17-18,21,29,32H,7-8,10-13H2
InChIKeyMPNSEXWOBJRDHM-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.87
Rot. Bonds4

About 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one

3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 71695635) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID71695635
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(F)cc1F)c1c[nH]c2ccccc12)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H26F2N2O2/c27-16-5-6-19(23(28)9-16)21(22-14-29-24-4-2-1-3-20(22)24)10-25(31)30-17-7-15-8-18(30)13-26(32,11-15)12-17/h1-6,9,14-15,17-18,21,29,32H,7-8,10-13H2
InChIKeyMPNSEXWOBJRDHM-UHFFFAOYSA-N
XLogP4.87
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one
CID 71696404
3-cyclopropyl-3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one
CID 71695634
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one
CID 71696464
3-cyclopropyl-3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one;3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one;3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;2-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
CID 158107255
2-(4-fluoro-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone
CID 123552904
1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one;3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one
CID 159746067
3-(2,4-difluorophenyl)-3-(1H-indol-3-yl)-N-(3-methoxypropyl)propanamide
CID 42803946
N-[2-(2,4-dichlorophenyl)ethyl]-3-(2,4-difluorophenyl)-3-(1H-indol-3-yl)propanamide
CID 42803940
1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
CID 129113529
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
2,4-difluoro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 26243582
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 71696537

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one (CID 71695635) is 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one is O=C(CC(c1ccc(F)cc1F)c1c[nH]c2ccccc12)N1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is MPNSEXWOBJRDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c27-16-5-6-19(23(28)9-16)21(22-14-29-24-4-2-1-3-20(22)24)10-25(31)30-17-7-15-8-18(30)13-26(32,11-15)12-17/h1-6,9,14-15,17-18,21,29,32H,7-8,10-13H2.
What are the key properties of 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one?
3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 436.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 71695635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).