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

C27H30N2O2 — CID 71696464

IUPAC1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one
SMILESCc1cccc2[nH]cc(C(CC(=O)N3C4CC5CC3CC(O)(C5)C4)c3ccccc3)c12
InChIInChI=1S/C27H30N2O2/c1-17-6-5-9-24-26(17)23(16-28-24)22(19-7-3-2-4-8-19)12-25(30)29-20-10-18-11-21(29)15-27(31,13-18)14-20/h2-9,16,18,20-22,28,31H,10-15H2,1H3
InChIKeyDAFCNRUNOCLJKL-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.90
Rot. Bonds4

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

1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one (PubChem CID 71696464) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one
PubChem CID71696464
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one
SMILESCc1cccc2[nH]cc(C(CC(=O)N3C4CC5CC3CC(O)(C5)C4)c3ccccc3)c12
InChIInChI=1S/C27H30N2O2/c1-17-6-5-9-24-26(17)23(16-28-24)22(19-7-3-2-4-8-19)12-25(30)29-20-10-18-11-21(29)15-27(31,13-18)14-20/h2-9,16,18,20-22,28,31H,10-15H2,1H3
InChIKeyDAFCNRUNOCLJKL-UHFFFAOYSA-N
XLogP4.90
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
CID 71696274
3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one
CID 71696404
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-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-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one
CID 129115061
3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
CID 71696468
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
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
3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid
CID 129115091
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
(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
CID 96783337
3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 163758311

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one?
The IUPAC name of 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) is 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one is Cc1cccc2[nH]cc(C(CC(=O)N3C4CC5CC3CC(O)(C5)C4)c3ccccc3)c12.
What is the InChIKey of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one?
The InChIKey is DAFCNRUNOCLJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-17-6-5-9-24-26(17)23(16-28-24)22(19-7-3-2-4-8-19)12-25(30)29-20-10-18-11-21(29)15-27(31,13-18)14-20/h2-9,16,18,20-22,28,31H,10-15H2,1H3.
What are the key properties of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one?
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one has a molecular weight of 414.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 71696464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).