[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

C32H33FN2O3 — CID 58967934

IUPAC[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C32H33FN2O3/c1-37-30-10-5-9-28-29(32(36)22-7-3-2-4-8-22)21-34(31(28)30)17-6-18-35-24-13-14-25(35)20-27(19-24)38-26-15-11-23(33)12-16-26/h2-5,7-12,15-16,21,24-25,27H,6,13-14,17-20H2,1H3
InChIKeyJBFHZQKWEVZNNP-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.48
Rot. Bonds9

About [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (PubChem CID 58967934) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
PubChem CID58967934
Molecular FormulaC32H33FN2O3
Molecular Weight512.63 g/mol
Exact Mass512.25
IUPAC Name[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C32H33FN2O3/c1-37-30-10-5-9-28-29(32(36)22-7-3-2-4-8-22)21-34(31(28)30)17-6-18-35-24-13-14-25(35)20-27(19-24)38-26-15-11-23(33)12-16-26/h2-5,7-12,15-16,21,24-25,27H,6,13-14,17-20H2,1H3
InChIKeyJBFHZQKWEVZNNP-UHFFFAOYSA-N
XLogP6.48
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The IUPAC name of [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (CID 58967934) is [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12.
What is the InChIKey of [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The InChIKey is JBFHZQKWEVZNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-37-30-10-5-9-28-29(32(36)22-7-3-2-4-8-22)21-34(31(28)30)17-6-18-35-24-13-14-25(35)20-27(19-24)38-26-15-11-23(33)12-16-26/h2-5,7-12,15-16,21,24-25,27H,6,13-14,17-20H2,1H3.
What are the key properties of [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
[1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone has a molecular weight of 512.63 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is sourced from PubChem (CID 58967934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).