1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione

C29H28N2O3 — CID 54041641

IUPAC1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)C(=O)c2cn(Cc3ccccc3)c3ccccc23)CCC1(O)c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-21-18-30(17-16-29(21,34)23-12-6-3-7-13-23)28(33)27(32)25-20-31(19-22-10-4-2-5-11-22)26-15-9-8-14-24(25)26/h2-15,20-21,34H,16-19H2,1H3
InChIKeyLMTLUEJXRKOMGX-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.63
Rot. Bonds5

About 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione

1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 54041641) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione
PubChem CID54041641
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)C(=O)c2cn(Cc3ccccc3)c3ccccc23)CCC1(O)c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-21-18-30(17-16-29(21,34)23-12-6-3-7-13-23)28(33)27(32)25-20-31(19-22-10-4-2-5-11-22)26-15-9-8-14-24(25)26/h2-15,20-21,34H,16-19H2,1H3
InChIKeyLMTLUEJXRKOMGX-UHFFFAOYSA-N
XLogP4.63
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione (CID 54041641) is 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione is CC1CN(C(=O)C(=O)c2cn(Cc3ccccc3)c3ccccc23)CCC1(O)c1ccccc1.
What is the InChIKey of 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is LMTLUEJXRKOMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-21-18-30(17-16-29(21,34)23-12-6-3-7-13-23)28(33)27(32)25-20-31(19-22-10-4-2-5-11-22)26-15-9-8-14-24(25)26/h2-15,20-21,34H,16-19H2,1H3.
What are the key properties of 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione?
1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 452.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 54041641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).