2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone

C30H35ClN2O3 — CID 58968380

IUPAC2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CC(C)CN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C30H35ClN2O3/c1-19(16-32-18-27(20(2)34)26-5-4-6-29(36-3)30(26)32)17-33-24-11-12-25(33)14-21(13-24)15-28(35)22-7-9-23(31)10-8-22/h4-10,18-19,21,24-25H,11-17H2,1-3H3
InChIKeyLMQNFXAOBLPSDR-UHFFFAOYSA-N
MW507.07 g/mol
LogP6.66
Rot. Bonds9

About 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone

2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 58968380) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone
PubChem CID58968380
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC Name2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CC(C)CN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C30H35ClN2O3/c1-19(16-32-18-27(20(2)34)26-5-4-6-29(36-3)30(26)32)17-33-24-11-12-25(33)14-21(13-24)15-28(35)22-7-9-23(31)10-8-22/h4-10,18-19,21,24-25H,11-17H2,1-3H3
InChIKeyLMQNFXAOBLPSDR-UHFFFAOYSA-N
XLogP6.66
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 56.66
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-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone (CID 58968380) is 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone is COc1cccc2c(C(C)=O)cn(CC(C)CN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.
What is the InChIKey of 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is LMQNFXAOBLPSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-19(16-32-18-27(20(2)34)26-5-4-6-29(36-3)30(26)32)17-33-24-11-12-25(33)14-21(13-24)15-28(35)22-7-9-23(31)10-8-22/h4-10,18-19,21,24-25H,11-17H2,1-3H3.
What are the key properties of 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone?
2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 507.07 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 58968380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).