[1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone

C29H33ClN2O3 — CID 58967764

IUPAC[1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12
InChIInChI=1S/C29H33ClN2O3/c1-34-27-9-4-6-23-24(29(33)19-10-11-19)18-31(28(23)27)14-5-15-32-20-12-13-21(32)17-22(16-20)35-26-8-3-2-7-25(26)30/h2-4,6-9,18-22H,5,10-17H2,1H3
InChIKeyDSKKGUUBALFGQS-UHFFFAOYSA-N
MW493.05 g/mol
LogP6.36
Rot. Bonds9

About [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone

[1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone (PubChem CID 58967764) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
PubChem CID58967764
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name[1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12
InChIInChI=1S/C29H33ClN2O3/c1-34-27-9-4-6-23-24(29(33)19-10-11-19)18-31(28(23)27)14-5-15-32-20-12-13-21(32)17-22(16-20)35-26-8-3-2-7-25(26)30/h2-4,6-9,18-22H,5,10-17H2,1H3
InChIKeyDSKKGUUBALFGQS-UHFFFAOYSA-N
XLogP6.36
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone (CID 58967764) is [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone is COc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12.
What is the InChIKey of [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The InChIKey is DSKKGUUBALFGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-34-27-9-4-6-23-24(29(33)19-10-11-19)18-31(28(23)27)14-5-15-32-20-12-13-21(32)17-22(16-20)35-26-8-3-2-7-25(26)30/h2-4,6-9,18-22H,5,10-17H2,1H3.
What are the key properties of [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
[1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone has a molecular weight of 493.05 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 58967764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).