5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one

C25H30N2O3 — CID 29056455

IUPAC5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC[C@H]1CCCCN1CN1C(=O)C2(OCC(C)(c3ccccc3)CO2)c2ccccc21
InChIInChI=1S/C25H30N2O3/c1-19-10-8-9-15-26(19)18-27-22-14-7-6-13-21(22)25(23(27)28)29-16-24(2,17-30-25)20-11-4-3-5-12-20/h3-7,11-14,19H,8-10,15-18H2,1-2H3/t19-,24?,25?/m0/s1
InChIKeyNPHMEKFBMIWLEY-CCYWVKEMSA-N
MW406.53 g/mol
LogP4.02
Rot. Bonds3

About 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one

5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 29056455) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID29056455
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC[C@H]1CCCCN1CN1C(=O)C2(OCC(C)(c3ccccc3)CO2)c2ccccc21
InChIInChI=1S/C25H30N2O3/c1-19-10-8-9-15-26(19)18-27-22-14-7-6-13-21(22)25(23(27)28)29-16-24(2,17-30-25)20-11-4-3-5-12-20/h3-7,11-14,19H,8-10,15-18H2,1-2H3/t19-,24?,25?/m0/s1
InChIKeyNPHMEKFBMIWLEY-CCYWVKEMSA-N
XLogP4.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 29056455) is 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one is C[C@H]1CCCCN1CN1C(=O)C2(OCC(C)(c3ccccc3)CO2)c2ccccc21.
What is the InChIKey of 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is NPHMEKFBMIWLEY-CCYWVKEMSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-19-10-8-9-15-26(19)18-27-22-14-7-6-13-21(22)25(23(27)28)29-16-24(2,17-30-25)20-11-4-3-5-12-20/h3-7,11-14,19H,8-10,15-18H2,1-2H3/t19-,24?,25?/m0/s1.
What are the key properties of 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one?
5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 406.53 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 29056455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).