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

C23H20ClFN2O2 — CID 71575106

IUPAC[1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
SMILESCn1c2c(c3ccccc31)Cc1c(CO)c(CO)c(-c3ccc(F)c(Cl)c3)n1C2
InChIInChI=1S/C23H20ClFN2O2/c1-26-20-5-3-2-4-14(20)15-9-21-16(11-28)17(12-29)23(27(21)10-22(15)26)13-6-7-19(25)18(24)8-13/h2-8,28-29H,9-12H2,1H3
InChIKeyKSDWZOGWVIVNMX-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.38
Rot. Bonds3

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

[1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol (PubChem CID 71575106) has the molecular formula C23H20ClFN2O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
PubChem CID71575106
Molecular FormulaC23H20ClFN2O2
Molecular Weight410.88 g/mol
Exact Mass410.12
IUPAC Name[1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
SMILESCn1c2c(c3ccccc31)Cc1c(CO)c(CO)c(-c3ccc(F)c(Cl)c3)n1C2
InChIInChI=1S/C23H20ClFN2O2/c1-26-20-5-3-2-4-14(20)15-9-21-16(11-28)17(12-29)23(27(21)10-22(15)26)13-6-7-19(25)18(24)8-13/h2-8,28-29H,9-12H2,1H3
InChIKeyKSDWZOGWVIVNMX-UHFFFAOYSA-N
XLogP4.38
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol (CID 71575106) is [1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol is Cn1c2c(c3ccccc31)Cc1c(CO)c(CO)c(-c3ccc(F)c(Cl)c3)n1C2.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The InChIKey is KSDWZOGWVIVNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O2/c1-26-20-5-3-2-4-14(20)15-9-21-16(11-28)17(12-29)23(27(21)10-22(15)26)13-6-7-19(25)18(24)8-13/h2-8,28-29H,9-12H2,1H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
[1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol has a molecular weight of 410.88 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol is sourced from PubChem (CID 71575106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).