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

C31H36N2O3 — CID 58967708

IUPAC2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(CC(=O)c3ccccc3)C4)c12
InChIInChI=1S/C31H36N2O3/c1-36-29-10-5-9-26-27(31(35)23-11-12-23)20-32(30(26)29)15-6-16-33-24-13-14-25(33)18-21(17-24)19-28(34)22-7-3-2-4-8-22/h2-5,7-10,20-21,23-25H,6,11-19H2,1H3
InChIKeyUTGKVHAEGCFNFF-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.15
Rot. Bonds10

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

2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone (PubChem CID 58967708) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone
PubChem CID58967708
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(CC(=O)c3ccccc3)C4)c12
InChIInChI=1S/C31H36N2O3/c1-36-29-10-5-9-26-27(31(35)23-11-12-23)20-32(30(26)29)15-6-16-33-24-13-14-25(33)18-21(17-24)19-28(34)22-7-3-2-4-8-22/h2-5,7-10,20-21,23-25H,6,11-19H2,1H3
InChIKeyUTGKVHAEGCFNFF-UHFFFAOYSA-N
XLogP6.15
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone?
The IUPAC name of 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone (CID 58967708) is 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone is COc1cccc2c(C(=O)C3CC3)cn(CCCN3C4CCC3CC(CC(=O)c3ccccc3)C4)c12.
What is the InChIKey of 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone?
The InChIKey is UTGKVHAEGCFNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-36-29-10-5-9-26-27(31(35)23-11-12-23)20-32(30(26)29)15-6-16-33-24-13-14-25(33)18-21(17-24)19-28(34)22-7-3-2-4-8-22/h2-5,7-10,20-21,23-25H,6,11-19H2,1H3.
What are the key properties of 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone?
2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone has a molecular weight of 484.64 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-[3-(cyclopropanecarbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone is sourced from PubChem (CID 58967708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).