1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one

C30H35ClN2O3 — CID 143502653

IUPAC1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one
SMILESCCC(=O)c1cn(CCCN2C3CC[C@@H]2CC(CC(=O)c2ccc(Cl)cc2)C3)c2c(OC)cccc12
InChIInChI=1S/C30H35ClN2O3/c1-3-27(34)26-19-32(30-25(26)6-4-7-29(30)36-2)14-5-15-33-23-12-13-24(33)17-20(16-23)18-28(35)21-8-10-22(31)11-9-21/h4,6-11,19-20,23-24H,3,5,12-18H2,1-2H3/t20?,23-,24?/m1/s1
InChIKeyCMKKYPLOYATDGD-SDPJGKNGSA-N
MW507.07 g/mol
LogP6.80
Rot. Bonds10

About 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one

1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one (PubChem CID 143502653) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one
PubChem CID143502653
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC Name1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one
SMILESCCC(=O)c1cn(CCCN2C3CC[C@@H]2CC(CC(=O)c2ccc(Cl)cc2)C3)c2c(OC)cccc12
InChIInChI=1S/C30H35ClN2O3/c1-3-27(34)26-19-32(30-25(26)6-4-7-29(30)36-2)14-5-15-33-23-12-13-24(33)17-20(16-23)18-28(35)21-8-10-22(31)11-9-21/h4,6-11,19-20,23-24H,3,5,12-18H2,1-2H3/t20?,23-,24?/m1/s1
InChIKeyCMKKYPLOYATDGD-SDPJGKNGSA-N
XLogP6.80
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one with MolForge

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Related Compounds

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[1-(Cyclohexylmethyl)-7-methoxy-1H-indol-3-yl][(3R,5S)-3,4,5-trimethyl-1-piperazinyl]methanone
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ORG-28611 hydrochloride
CID 72941840
(S)-(1-(cyclohexylmethyl)-7-methoxy-1H-indol-3-yl)(dihydro-1H-pyrido[1,2-a]pyrazin-2(6H,7H,8H,9H,9aH)-yl)methanone
CID 10319351
[1-(Cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 49862565
[(3R,8aR)-3-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52941294
[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
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CID 52943735
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52944884

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one (CID 143502653) is 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one is CCC(=O)c1cn(CCCN2C3CC[C@@H]2CC(CC(=O)c2ccc(Cl)cc2)C3)c2c(OC)cccc12.
What is the InChIKey of 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one?
The InChIKey is CMKKYPLOYATDGD-SDPJGKNGSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-3-27(34)26-19-32(30-25(26)6-4-7-29(30)36-2)14-5-15-33-23-12-13-24(33)17-20(16-23)18-28(35)21-8-10-22(31)11-9-21/h4,6-11,19-20,23-24H,3,5,12-18H2,1-2H3/t20?,23-,24?/m1/s1.
What are the key properties of 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one?
1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one has a molecular weight of 507.07 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]propan-1-one is sourced from PubChem (CID 143502653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).