1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone

C35H40N2O2 — CID 58967608

IUPAC1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(CCc3ccccc3)C4)c12
InChIInChI=1S/C35H40N2O2/c1-39-34-15-8-14-31-32(33(38)24-27-12-6-3-7-13-27)25-36(35(31)34)20-9-21-37-29-18-19-30(37)23-28(22-29)17-16-26-10-4-2-5-11-26/h2-8,10-15,25,28-30H,9,16-24H2,1H3
InChIKeyZYJCNKSDXSCEJW-UHFFFAOYSA-N
MW520.72 g/mol
LogP7.34
Rot. Bonds11

About 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone

1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone (PubChem CID 58967608) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone
PubChem CID58967608
Molecular FormulaC35H40N2O2
Molecular Weight520.72 g/mol
Exact Mass520.31
IUPAC Name1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(CCc3ccccc3)C4)c12
InChIInChI=1S/C35H40N2O2/c1-39-34-15-8-14-31-32(33(38)24-27-12-6-3-7-13-27)25-36(35(31)34)20-9-21-37-29-18-19-30(37)23-28(22-29)17-16-26-10-4-2-5-11-26/h2-8,10-15,25,28-30H,9,16-24H2,1H3
InChIKeyZYJCNKSDXSCEJW-UHFFFAOYSA-N
XLogP7.34
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone (CID 58967608) is 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3C4CCC3CC(CCc3ccccc3)C4)c12.
What is the InChIKey of 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone?
The InChIKey is ZYJCNKSDXSCEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-39-34-15-8-14-31-32(33(38)24-27-12-6-3-7-13-27)25-36(35(31)34)20-9-21-37-29-18-19-30(37)23-28(22-29)17-16-26-10-4-2-5-11-26/h2-8,10-15,25,28-30H,9,16-24H2,1H3.
What are the key properties of 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone?
1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone has a molecular weight of 520.72 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2-phenylethanone is sourced from PubChem (CID 58967608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).