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

C25H26N2O4 — CID 71575108

IUPAC[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
SMILESCOc1ccc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc1OC
InChIInChI=1S/C25H26N2O4/c1-26-20-7-5-4-6-16(20)17-11-21-18(13-28)19(14-29)25(27(21)12-22(17)26)15-8-9-23(30-2)24(10-15)31-3/h4-10,28-29H,11-14H2,1-3H3
InChIKeyWJJJVVPXOIWXAY-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.60
Rot. Bonds5

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

[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol (PubChem CID 71575108) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
PubChem CID71575108
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
SMILESCOc1ccc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc1OC
InChIInChI=1S/C25H26N2O4/c1-26-20-7-5-4-6-16(20)17-11-21-18(13-28)19(14-29)25(27(21)12-22(17)26)15-8-9-23(30-2)24(10-15)31-3/h4-10,28-29H,11-14H2,1-3H3
InChIKeyWJJJVVPXOIWXAY-UHFFFAOYSA-N
XLogP3.60
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol (CID 71575108) is [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol is COc1ccc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The InChIKey is WJJJVVPXOIWXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-26-20-7-5-4-6-16(20)17-11-21-18(13-28)19(14-29)25(27(21)12-22(17)26)15-8-9-23(30-2)24(10-15)31-3/h4-10,28-29H,11-14H2,1-3H3.
What are the key properties of [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol has a molecular weight of 418.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol is sourced from PubChem (CID 71575108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).