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

C23H20F2N2O2 — CID 71575105

IUPAC[1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
SMILESCn1c2c(c3ccccc31)Cc1c(CO)c(CO)c(-c3ccc(F)c(F)c3)n1C2
InChIInChI=1S/C23H20F2N2O2/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)13-6-7-18(24)19(25)8-13/h2-8,28-29H,9-12H2,1H3
InChIKeyNTBBGEGDCJUSNE-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.86
Rot. Bonds3

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

[1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol (PubChem CID 71575105) has the molecular formula C23H20F2N2O2 and a molecular weight of 394.42 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
PubChem CID71575105
Molecular FormulaC23H20F2N2O2
Molecular Weight394.42 g/mol
Exact Mass394.15
IUPAC Name[1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
SMILESCn1c2c(c3ccccc31)Cc1c(CO)c(CO)c(-c3ccc(F)c(F)c3)n1C2
InChIInChI=1S/C23H20F2N2O2/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)13-6-7-18(24)19(25)8-13/h2-8,28-29H,9-12H2,1H3
InChIKeyNTBBGEGDCJUSNE-UHFFFAOYSA-N
XLogP3.86
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.86
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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Related Compounds

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CID 51174
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CID 402633
[1-(4-methylbenzyl)-1H-indol-3-yl]methanol
CID 900428
[1-[[3-(Trifluoromethyl)phenyl]methyl]indol-3-yl]methanol
CID 16738801
[3-(4-Fluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 42597450
[3-(3,4-Difluorophenyl)-2-hydroxymethyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 42597684
(2-Hydroxymethyl-3-phenyl-8H-3a-azacyclopenta[a]inden-1-yl)methanol
CID 42599377
[3,6-dimethyl-6,11-dihydro-5H-indolizino[6,7-b]indole-1,2-diyl]dimethanol
CID 56945246
[6-Ethyl-3-methyl-6,11-dihydro-5H-indolizino[6,7-b]indole-1,2-diyl]dimethanol
CID 71574550
[9-Benzyl-3-(hydroxymethyl)-1-methyl-4,10-dihydroindolizino[6,7-b]indol-2-yl]methanol
CID 71574551
Topoisomerase I/II inhibitor BO-1978
CID 71575014

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The IUPAC name of [1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol (CID 71575105) is [1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol.
What is the SMILES notation for [1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The canonical SMILES for [1-(3,4-difluorophenyl)-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(F)c3)n1C2.
What is the InChIKey of [1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
The InChIKey is NTBBGEGDCJUSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O2/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)13-6-7-18(24)19(25)8-13/h2-8,28-29H,9-12H2,1H3.
What are the key properties of [1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol?
[1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol has a molecular weight of 394.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol is sourced from PubChem (CID 71575105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).