1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one

C30H37ClN2O3 — CID 23641349

IUPAC1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one
SMILESCCCCC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccc(OC)cc12
InChIInChI=1S/C30H37ClN2O3/c1-3-4-6-30(34)28-20-32(29-14-13-25(35-2)19-27(28)29)15-5-16-33-22-9-10-23(33)18-26(17-22)36-24-11-7-21(31)8-12-24/h7-8,11-14,19-20,22-23,26H,3-6,9-10,15-18H2,1-2H3
InChIKeyQDRZQWRWNYCPFD-UHFFFAOYSA-N
MW509.09 g/mol
LogP7.14
Rot. Bonds11

About 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one

1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one (PubChem CID 23641349) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one
PubChem CID23641349
Molecular FormulaC30H37ClN2O3
Molecular Weight509.09 g/mol
Exact Mass508.25
IUPAC Name1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one
SMILESCCCCC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccc(OC)cc12
InChIInChI=1S/C30H37ClN2O3/c1-3-4-6-30(34)28-20-32(29-14-13-25(35-2)19-27(28)29)15-5-16-33-22-9-10-23(33)18-26(17-22)36-24-11-7-21(31)8-12-24/h7-8,11-14,19-20,22-23,26H,3-6,9-10,15-18H2,1-2H3
InChIKeyQDRZQWRWNYCPFD-UHFFFAOYSA-N
XLogP7.14
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one?
The IUPAC name of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one (CID 23641349) is 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one.
What is the SMILES notation for 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one?
The canonical SMILES for 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one is CCCCC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccc(OC)cc12.
What is the InChIKey of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one?
The InChIKey is QDRZQWRWNYCPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O3/c1-3-4-6-30(34)28-20-32(29-14-13-25(35-2)19-27(28)29)15-5-16-33-22-9-10-23(33)18-26(17-22)36-24-11-7-21(31)8-12-24/h7-8,11-14,19-20,22-23,26H,3-6,9-10,15-18H2,1-2H3.
What are the key properties of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one?
1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one has a molecular weight of 509.09 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxyindol-3-yl]pentan-1-one is sourced from PubChem (CID 23641349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).