[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone

C23H23FN2O3 — CID 156606632

IUPAC[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone
SMILESCc1c(C(=O)N2CC3c4ccccc4OCC3(CO)C2)n(C)c2ccc(F)cc12
InChIInChI=1S/C23H23FN2O3/c1-14-17-9-15(24)7-8-19(17)25(2)21(14)22(28)26-10-18-16-5-3-4-6-20(16)29-13-23(18,11-26)12-27/h3-9,18,27H,10-13H2,1-2H3
InChIKeyUINQYHVUMCHVCI-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.24
Rot. Bonds2

About [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone

[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone (PubChem CID 156606632) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone
PubChem CID156606632
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone
SMILESCc1c(C(=O)N2CC3c4ccccc4OCC3(CO)C2)n(C)c2ccc(F)cc12
InChIInChI=1S/C23H23FN2O3/c1-14-17-9-15(24)7-8-19(17)25(2)21(14)22(28)26-10-18-16-5-3-4-6-20(16)29-13-23(18,11-26)12-27/h3-9,18,27H,10-13H2,1-2H3
InChIKeyUINQYHVUMCHVCI-UHFFFAOYSA-N
XLogP3.24
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
CID 72900205
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 72873934
(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone
CID 126450498
[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 133124753
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 72910691
(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone
CID 70719048
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-4-thiophen-2-ylbutan-1-one
CID 72849704
(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 97147209
1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one
CID 133135491
[(3aS,9bS)-2-cyclohexyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72936985
[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72915023
(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
CID 16646083

Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone?
The IUPAC name of [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone (CID 156606632) is [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone.
What is the SMILES notation for [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone?
The canonical SMILES for [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone is Cc1c(C(=O)N2CC3c4ccccc4OCC3(CO)C2)n(C)c2ccc(F)cc12.
What is the InChIKey of [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone?
The InChIKey is UINQYHVUMCHVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-14-17-9-15(24)7-8-19(17)25(2)21(14)22(28)26-10-18-16-5-3-4-6-20(16)29-13-23(18,11-26)12-27/h3-9,18,27H,10-13H2,1-2H3.
What are the key properties of [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone?
[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone has a molecular weight of 394.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone is sourced from PubChem (CID 156606632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).