[2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol

C24H24N2O3 — CID 71575107

IUPAC[2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
SMILESCOc1ccc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc1
InChIInChI=1S/C24H24N2O3/c1-25-21-6-4-3-5-17(21)18-11-22-19(13-27)20(14-28)24(26(22)12-23(18)25)15-7-9-16(29-2)10-8-15/h3-10,27-28H,11-14H2,1-2H3
InChIKeyBGXJXHUDHQWBLK-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.59
Rot. Bonds4

About [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol

[2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol (PubChem CID 71575107) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
PubChem CID71575107
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
SMILESCOc1ccc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc1
InChIInChI=1S/C24H24N2O3/c1-25-21-6-4-3-5-17(21)18-11-22-19(13-27)20(14-28)24(26(22)12-23(18)25)15-7-9-16(29-2)10-8-15/h3-10,27-28H,11-14H2,1-2H3
InChIKeyBGXJXHUDHQWBLK-UHFFFAOYSA-N
XLogP3.59
TPSA59.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The IUPAC name of [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol (CID 71575107) is [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol is COc1ccc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc1.
What is the InChIKey of [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The InChIKey is BGXJXHUDHQWBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-25-21-6-4-3-5-17(21)18-11-22-19(13-27)20(14-28)24(26(22)12-23(18)25)15-7-9-16(29-2)10-8-15/h3-10,27-28H,11-14H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
[2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol has a molecular weight of 388.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol is sourced from PubChem (CID 71575107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).