1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone

C38H49N3O5S — CID 68591596

About 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone

1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone (PubChem CID 68591596) has the molecular formula C38H49N3O5S and a molecular weight of 659.89 g/mol. Its IUPAC name is 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone.

Molecular Properties

• Compound Name: 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone
• PubChem CID: 68591596
• Molecular Formula: C38H49N3O5S
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.34
• IUPAC Name: 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2c3ccccc3CC2COCC(=O)N2CCC3(CC2)CCC(c2ccccc2)(N(C)C)CC3)c(C)c1
• InChI: InChI=1S/C38H49N3O5S/c1-28-23-33(45-5)24-29(2)36(28)47(43,44)41-32(25-30-11-9-10-14-34(30)41)26-46-27-35(42)40-21-19-37(20-22-40)15-17-38(18-16-37,39(3)4)31-12-7-6-8-13-31/h6-14,23-24,32H,15-22,25-27H2,1-5H3
• InChIKey: MARHIVQMMVODDY-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.89
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone?

The IUPAC name of 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone (CID 68591596) is 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone.

What is the SMILES notation for 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone?

The canonical SMILES for 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone is COc1cc(C)c(S(=O)(=O)N2c3ccccc3CC2COCC(=O)N2CCC3(CC2)CCC(c2ccccc2)(N(C)C)CC3)c(C)c1.

What is the InChIKey of 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone?

The InChIKey is MARHIVQMMVODDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O5S/c1-28-23-33(45-5)24-29(2)36(28)47(43,44)41-32(25-30-11-9-10-14-34(30)41)26-46-27-35(42)40-21-19-37(20-22-40)15-17-38(18-16-37,39(3)4)31-12-7-6-8-13-31/h6-14,23-24,32H,15-22,25-27H2,1-5H3.

What are the key properties of 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone?

1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone has a molecular weight of 659.89 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone is sourced from PubChem (CID 68591596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).