5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one

C27H22FN3O — CID 57186673

IUPAC5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=Cc1[nH]c2c(c1Cc1nccc3ccccc13)CCCC2
InChIInChI=1S/C27H22FN3O/c28-17-9-10-24-20(13-17)22(27(32)31-24)15-26-21(19-7-3-4-8-23(19)30-26)14-25-18-6-2-1-5-16(18)11-12-29-25/h1-2,5-6,9-13,15,30H,3-4,7-8,14H2,(H,31,32)
InChIKeyAUPGOHIWFMXJQQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.66
Rot. Bonds3

About 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one

5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 57186673) has the molecular formula C27H22FN3O and a molecular weight of 423.49 g/mol. Its IUPAC name is 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one
PubChem CID57186673
Molecular FormulaC27H22FN3O
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC Name5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=Cc1[nH]c2c(c1Cc1nccc3ccccc13)CCCC2
InChIInChI=1S/C27H22FN3O/c28-17-9-10-24-20(13-17)22(27(32)31-24)15-26-21(19-7-3-4-8-23(19)30-26)14-25-18-6-2-1-5-16(18)11-12-29-25/h1-2,5-6,9-13,15,30H,3-4,7-8,14H2,(H,31,32)
InChIKeyAUPGOHIWFMXJQQ-UHFFFAOYSA-N
XLogP5.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one (CID 57186673) is 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(F)cc2C1=Cc1[nH]c2c(c1Cc1nccc3ccccc13)CCCC2.
What is the InChIKey of 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is AUPGOHIWFMXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O/c28-17-9-10-24-20(13-17)22(27(32)31-24)15-26-21(19-7-3-4-8-23(19)30-26)14-25-18-6-2-1-5-16(18)11-12-29-25/h1-2,5-6,9-13,15,30H,3-4,7-8,14H2,(H,31,32).
What are the key properties of 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one?
5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 423.49 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57186673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).