2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone

C34H38N2O3 — CID 143503313

IUPAC2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone
SMILESCOc1cccc2c(C(=O)C3=CCCC=C3)cn(CCCN3C4CCC3CC(CC(=O)c3ccccc3)C4)c12
InChIInChI=1S/C34H38N2O3/c1-39-32-15-8-14-29-30(34(38)26-12-6-3-7-13-26)23-35(33(29)32)18-9-19-36-27-16-17-28(36)21-24(20-27)22-31(37)25-10-4-2-5-11-25/h2,4-6,8,10-15,23-24,27-28H,3,7,9,16-22H2,1H3
InChIKeyCRKIMFSVCVDANA-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.02
Rot. Bonds10

About 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone

2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone (PubChem CID 143503313) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone
PubChem CID143503313
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Name2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone
SMILESCOc1cccc2c(C(=O)C3=CCCC=C3)cn(CCCN3C4CCC3CC(CC(=O)c3ccccc3)C4)c12
InChIInChI=1S/C34H38N2O3/c1-39-32-15-8-14-29-30(34(38)26-12-6-3-7-13-26)23-35(33(29)32)18-9-19-36-27-16-17-28(36)21-24(20-27)22-31(37)25-10-4-2-5-11-25/h2,4-6,8,10-15,23-24,27-28H,3,7,9,16-22H2,1H3
InChIKeyCRKIMFSVCVDANA-UHFFFAOYSA-N
XLogP7.02
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone with MolForge

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Related Compounds

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CID 11201613
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone?
The IUPAC name of 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone (CID 143503313) is 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-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-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone is COc1cccc2c(C(=O)C3=CCCC=C3)cn(CCCN3C4CCC3CC(CC(=O)c3ccccc3)C4)c12.
What is the InChIKey of 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone?
The InChIKey is CRKIMFSVCVDANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-39-32-15-8-14-29-30(34(38)26-12-6-3-7-13-26)23-35(33(29)32)18-9-19-36-27-16-17-28(36)21-24(20-27)22-31(37)25-10-4-2-5-11-25/h2,4-6,8,10-15,23-24,27-28H,3,7,9,16-22H2,1H3.
What are the key properties of 2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone?
2-[8-[3-[3-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone has a molecular weight of 522.69 g/mol, XLogP of 7.02, 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-(cyclohexa-1,5-diene-1-carbonyl)-7-methoxyindol-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone is sourced from PubChem (CID 143503313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).