2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone

C34H35ClN2O3 — CID 58968273

IUPAC2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C34H35ClN2O3/c1-40-32-10-5-9-29-30(34(39)25-7-3-2-4-8-25)22-36(33(29)32)17-6-18-37-27-15-16-28(37)20-23(19-27)21-31(38)24-11-13-26(35)14-12-24/h2-5,7-14,22-23,27-28H,6,15-21H2,1H3
InChIKeyRWBFXFWLNREFHT-UHFFFAOYSA-N
MW555.12 g/mol
LogP7.44
Rot. Bonds10

About 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone

2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 58968273) has the molecular formula C34H35ClN2O3 and a molecular weight of 555.12 g/mol. Its IUPAC name is 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone
PubChem CID58968273
Molecular FormulaC34H35ClN2O3
Molecular Weight555.12 g/mol
Exact Mass554.23
IUPAC Name2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C34H35ClN2O3/c1-40-32-10-5-9-29-30(34(39)25-7-3-2-4-8-25)22-36(33(29)32)17-6-18-37-27-15-16-28(37)20-23(19-27)21-31(38)24-11-13-26(35)14-12-24/h2-5,7-14,22-23,27-28H,6,15-21H2,1H3
InChIKeyRWBFXFWLNREFHT-UHFFFAOYSA-N
XLogP7.44
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.12
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone (CID 58968273) is 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone is COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.
What is the InChIKey of 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is RWBFXFWLNREFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN2O3/c1-40-32-10-5-9-29-30(34(39)25-7-3-2-4-8-25)22-36(33(29)32)17-6-18-37-27-15-16-28(37)20-23(19-27)21-31(38)24-11-13-26(35)14-12-24/h2-5,7-14,22-23,27-28H,6,15-21H2,1H3.
What are the key properties of 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone?
2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 555.12 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(3-benzoyl-7-methoxyindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 58968273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).