5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one

C23H35N3O4S — CID 91920164

IUPAC5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one
SMILESCN(C)CC1(O)CCC2(CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)CC2)CC1
InChIInChI=1S/C23H35N3O4S/c1-21(2)18-15-17(5-6-19(18)24-20(21)27)31(29,30)26-13-11-22(12-14-26)7-9-23(28,10-8-22)16-25(3)4/h5-6,15,28H,7-14,16H2,1-4H3,(H,24,27)
InChIKeyVKQHJFKQXFOAAY-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.55
Rot. Bonds4

About 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one

5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 91920164) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID91920164
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one
SMILESCN(C)CC1(O)CCC2(CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)CC2)CC1
InChIInChI=1S/C23H35N3O4S/c1-21(2)18-15-17(5-6-19(18)24-20(21)27)31(29,30)26-13-11-22(12-14-26)7-9-23(28,10-8-22)16-25(3)4/h5-6,15,28H,7-14,16H2,1-4H3,(H,24,27)
InChIKeyVKQHJFKQXFOAAY-UHFFFAOYSA-N
XLogP2.55
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one (CID 91920164) is 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one is CN(C)CC1(O)CCC2(CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)CC2)CC1.
What is the InChIKey of 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is VKQHJFKQXFOAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-21(2)18-15-17(5-6-19(18)24-20(21)27)31(29,30)26-13-11-22(12-14-26)7-9-23(28,10-8-22)16-25(3)4/h5-6,15,28H,7-14,16H2,1-4H3,(H,24,27).
What are the key properties of 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one?
5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 449.62 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 91920164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).