1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone

C35H37ClN2O3 — CID 58968562

IUPAC1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C35H37ClN2O3/c1-41-34-10-5-9-30-31(33(40)21-24-7-3-2-4-8-24)23-37(35(30)34)17-6-18-38-28-15-16-29(38)20-25(19-28)22-32(39)26-11-13-27(36)14-12-26/h2-5,7-14,23,25,28-29H,6,15-22H2,1H3
InChIKeyHCYKZWNMMUWHAM-UHFFFAOYSA-N
MW569.15 g/mol
LogP7.63
Rot. Bonds11

About 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone

1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 58968562) has the molecular formula C35H37ClN2O3 and a molecular weight of 569.15 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID58968562
Molecular FormulaC35H37ClN2O3
Molecular Weight569.15 g/mol
Exact Mass568.25
IUPAC Name1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C35H37ClN2O3/c1-41-34-10-5-9-30-31(33(40)21-24-7-3-2-4-8-24)23-37(35(30)34)17-6-18-38-28-15-16-29(38)20-25(19-28)22-32(39)26-11-13-27(36)14-12-26/h2-5,7-14,23,25,28-29H,6,15-22H2,1H3
InChIKeyHCYKZWNMMUWHAM-UHFFFAOYSA-N
XLogP7.63
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone (CID 58968562) is 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.
What is the InChIKey of 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is HCYKZWNMMUWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN2O3/c1-41-34-10-5-9-30-31(33(40)21-24-7-3-2-4-8-24)23-37(35(30)34)17-6-18-38-28-15-16-29(38)20-25(19-28)22-32(39)26-11-13-27(36)14-12-26/h2-5,7-14,23,25,28-29H,6,15-22H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone?
1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 569.15 g/mol, XLogP of 7.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[8-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 58968562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).