3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

C33H27FN4O2 — CID 154691120

IUPAC3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3cc(F)ccc23)c2cc(O)ccc21
InChIInChI=1S/C33H27FN4O2/c34-23-8-10-26-28(15-23)36-29(31(26)32-27-16-24(39)9-11-25(27)33(40)37-32)18-35-17-21-6-7-22-12-13-38(30(22)14-21)19-20-4-2-1-3-5-20/h1-16,32,35-36,39H,17-19H2,(H,37,40)
InChIKeyUUGVXOMWWWICPU-UHFFFAOYSA-N
MW530.60 g/mol
LogP6.14
Rot. Bonds7

About 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 154691120) has the molecular formula C33H27FN4O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID154691120
Molecular FormulaC33H27FN4O2
Molecular Weight530.60 g/mol
Exact Mass530.21
IUPAC Name3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3cc(F)ccc23)c2cc(O)ccc21
InChIInChI=1S/C33H27FN4O2/c34-23-8-10-26-28(15-23)36-29(31(26)32-27-16-24(39)9-11-25(27)33(40)37-32)18-35-17-21-6-7-22-12-13-38(30(22)14-21)19-20-4-2-1-3-5-20/h1-16,32,35-36,39H,17-19H2,(H,37,40)
InChIKeyUUGVXOMWWWICPU-UHFFFAOYSA-N
XLogP6.14
TPSA82.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.14
H-Bond Donors ≤ 54
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 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 154691120) is 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is O=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3cc(F)ccc23)c2cc(O)ccc21.
What is the InChIKey of 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is UUGVXOMWWWICPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O2/c34-23-8-10-26-28(15-23)36-29(31(26)32-27-16-24(39)9-11-25(27)33(40)37-32)18-35-17-21-6-7-22-12-13-38(30(22)14-21)19-20-4-2-1-3-5-20/h1-16,32,35-36,39H,17-19H2,(H,37,40).
What are the key properties of 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 530.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).