3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione

C21H23N3O3 — CID 11760293

IUPAC3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione
SMILESCN1CCN(C2=CC(=O)c3c(c(CO)c(-c4ccccc4)n3C)C2=O)CC1
InChIInChI=1S/C21H23N3O3/c1-22-8-10-24(11-9-22)16-12-17(26)20-18(21(16)27)15(13-25)19(23(20)2)14-6-4-3-5-7-14/h3-7,12,25H,8-11,13H2,1-2H3
InChIKeyFPRPJSLFXWAEDE-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.69
Rot. Bonds3

About 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione

3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione (PubChem CID 11760293) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione
PubChem CID11760293
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione
SMILESCN1CCN(C2=CC(=O)c3c(c(CO)c(-c4ccccc4)n3C)C2=O)CC1
InChIInChI=1S/C21H23N3O3/c1-22-8-10-24(11-9-22)16-12-17(26)20-18(21(16)27)15(13-25)19(23(20)2)14-6-4-3-5-7-14/h3-7,12,25H,8-11,13H2,1-2H3
InChIKeyFPRPJSLFXWAEDE-UHFFFAOYSA-N
XLogP1.69
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione?
The IUPAC name of 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione (CID 11760293) is 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione?
The canonical SMILES for 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione is CN1CCN(C2=CC(=O)c3c(c(CO)c(-c4ccccc4)n3C)C2=O)CC1.
What is the InChIKey of 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione?
The InChIKey is FPRPJSLFXWAEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-22-8-10-24(11-9-22)16-12-17(26)20-18(21(16)27)15(13-25)19(23(20)2)14-6-4-3-5-7-14/h3-7,12,25H,8-11,13H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione?
3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione has a molecular weight of 365.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione is sourced from PubChem (CID 11760293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).