1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

C23H31F3N2O4 — CID 118744920

IUPAC1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C(=O)C2(CCN(CC3CCOCC3)C2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-16(2)13-23-19-6-4-3-5-18(19)21(20(23)24)9-10-22(15-21)14-17-7-11-25-12-8-17;3-2(4,5)1(6)7/h3-6,16-17H,7-15H2,1-2H3;(H,6,7)
InChIKeyKWMODDYTRZUZBE-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.69
Rot. Bonds4

About 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118744920) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID118744920
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C(=O)C2(CCN(CC3CCOCC3)C2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-16(2)13-23-19-6-4-3-5-18(19)21(20(23)24)9-10-22(15-21)14-17-7-11-25-12-8-17;3-2(4,5)1(6)7/h3-6,16-17H,7-15H2,1-2H3;(H,6,7)
InChIKeyKWMODDYTRZUZBE-UHFFFAOYSA-N
XLogP3.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(cyclopropylmethyl)-1-(2-methylpropyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 155833256
1'-(furan-3-ylmethyl)-1-(2-methylpropyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118743280
1-(cyclopropylmethyl)-1'-[2-(dimethylamino)acetyl]spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 155834622
(3R)-1'-[(1R,2R)-2-methylcyclopropanecarbonyl]-1-(2-methylpropyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 124825124
1'-(cyclopropylmethyl)-1-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 134788995
ethyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetate
CID 83290555
N-[2-[1-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]-2-oxoethyl]benzamide
CID 157015540
1'-(cyclohexylmethyl)-1-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 134791375
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
1-(cyclopropylmethyl)-1'-(furan-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 131657552
(3R)-1-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 97415648
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 118744920) is 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is CC(C)CN1C(=O)C2(CCN(CC3CCOCC3)C2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KWMODDYTRZUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c1-16(2)13-23-19-6-4-3-5-18(19)21(20(23)24)9-10-22(15-21)14-17-7-11-25-12-8-17;3-2(4,5)1(6)7/h3-6,16-17H,7-15H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).