1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole

C82H81N5O11 — CID 91178410

About 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole

1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole (PubChem CID 91178410) has the molecular formula C82H81N5O11 and a molecular weight of 1312.57 g/mol. Its IUPAC name is 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole.

Molecular Properties

• Compound Name: 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole
• PubChem CID: 91178410
• Molecular Formula: C82H81N5O11
• Molecular Weight: 1312.57 g/mol
• Exact Mass: 1311.59
• IUPAC Name: 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole
• SMILES: CC(=O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12.CC(=O)c1cn(Cc2ccccc2)c2ccc(C)cc12.COOCc1ccc2[nH]ccc2c1.COOCc1ccc2c(c1)c(C(C)=O)cn2Cc1ccccc1.COOCc1ccc2c(ccn2Cc2ccccc2)c1
• InChI: InChI=1S/C19H19NO3.C18H17NO3.C18H17NO.C17H17NO2.C10H11NO2/c1-14(21)18-12-20(11-15-6-4-3-5-7-15)19-9-8-16(10-17(18)19)13-23-22-2;1-12(20)16-11-19(10-13-5-3-2-4-6-13)17-8-7-14(18(21)22)9-15(16)17;1-13-8-9-18-16(10-13)17(14(2)20)12-19(18)11-15-6-4-3-5-7-15;1-19-20-13-15-7-8-17-16(11-15)9-10-18(17)12-14-5-3-2-4-6-14;1-12-13-7-8-2-3-10-9(6-8)4-5-11-10/h3-10,12H,11,13H2,1-2H3;2-9,11,18,21-22H,10H2,1H3;3-10,12H,11H2,1-2H3;2-11H,12-13H2,1H3;2-6,11H,7H2,1H3
• InChIKey: CCTYUFCTGWMTLG-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 182.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.57
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole?

The IUPAC name of 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole (CID 91178410) is 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole.

What is the SMILES notation for 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole?

The canonical SMILES for 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole is CC(=O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12.CC(=O)c1cn(Cc2ccccc2)c2ccc(C)cc12.COOCc1ccc2[nH]ccc2c1.COOCc1ccc2c(c1)c(C(C)=O)cn2Cc1ccccc1.COOCc1ccc2c(ccn2Cc2ccccc2)c1.

What is the InChIKey of 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole?

The InChIKey is CCTYUFCTGWMTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C18H17NO3.C18H17NO.C17H17NO2.C10H11NO2/c1-14(21)18-12-20(11-15-6-4-3-5-7-15)19-9-8-16(10-17(18)19)13-23-22-2;1-12(20)16-11-19(10-13-5-3-2-4-6-13)17-8-7-14(18(21)22)9-15(16)17;1-13-8-9-18-16(10-13)17(14(2)20)12-19(18)11-15-6-4-3-5-7-15;1-19-20-13-15-7-8-17-16(11-15)9-10-18(17)12-14-5-3-2-4-6-14;1-12-13-7-8-2-3-10-9(6-8)4-5-11-10/h3-10,12H,11,13H2,1-2H3;2-9,11,18,21-22H,10H2,1H3;3-10,12H,11H2,1-2H3;2-11H,12-13H2,1H3;2-6,11H,7H2,1H3.

What are the key properties of 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole?

1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole has a molecular weight of 1312.57 g/mol, XLogP of 17.06, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole is sourced from PubChem (CID 91178410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).