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

C27H30N2O — CID 71696404

IUPAC3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one
SMILESCC12CC3CC(C1)N(C(=O)CC(c1ccccc1)c1c[nH]c4ccccc14)C(C3)C2
InChIInChI=1S/C27H30N2O/c1-27-14-18-11-20(15-27)29(21(12-18)16-27)26(30)13-23(19-7-3-2-4-8-19)24-17-28-25-10-6-5-9-22(24)25/h2-10,17-18,20-21,23,28H,11-16H2,1H3
InChIKeyVMSMAPOYUQJZTF-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.87
Rot. Bonds4

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

3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one (PubChem CID 71696404) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one
PubChem CID71696404
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one
SMILESCC12CC3CC(C1)N(C(=O)CC(c1ccccc1)c1c[nH]c4ccccc14)C(C3)C2
InChIInChI=1S/C27H30N2O/c1-27-14-18-11-20(15-27)29(21(12-18)16-27)26(30)13-23(19-7-3-2-4-8-19)24-17-28-25-10-6-5-9-22(24)25/h2-10,17-18,20-21,23,28H,11-16H2,1H3
InChIKeyVMSMAPOYUQJZTF-UHFFFAOYSA-N
XLogP5.87
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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-(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
2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
CID 71696274
2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
CID 145258277
3-(1H-indol-3-yl)-3-phenyl-N-propylpropanamide
CID 3394392
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
2-(1H-indol-3-yl)-2-phenylethanamine
CID 609935
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-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42808915
3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid
CID 129115091
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one (CID 71696404) is 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one is CC12CC3CC(C1)N(C(=O)CC(c1ccccc1)c1c[nH]c4ccccc14)C(C3)C2.
What is the InChIKey of 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one?
The InChIKey is VMSMAPOYUQJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-27-14-18-11-20(15-27)29(21(12-18)16-27)26(30)13-23(19-7-3-2-4-8-19)24-17-28-25-10-6-5-9-22(24)25/h2-10,17-18,20-21,23,28H,11-16H2,1H3.
What are the key properties of 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one?
3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one has a molecular weight of 398.55 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 71696404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).