(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

C26H22N4O2 — CID 154691285

IUPAC(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@H](c2c(CNCc3ccc4cc[nH]c4c3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C26H22N4O2/c31-17-7-8-18-20(12-17)25(30-26(18)32)24-19-3-1-2-4-21(19)29-23(24)14-27-13-15-5-6-16-9-10-28-22(16)11-15/h1-12,25,27-29,31H,13-14H2,(H,30,32)/t25-/m0/s1
InChIKeyNYUZBGLRTVITFA-VWLOTQADSA-N
MW422.49 g/mol
LogP4.48
Rot. Bonds5

About (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 154691285) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID154691285
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@H](c2c(CNCc3ccc4cc[nH]c4c3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C26H22N4O2/c31-17-7-8-18-20(12-17)25(30-26(18)32)24-19-3-1-2-4-21(19)29-23(24)14-27-13-15-5-6-16-9-10-28-22(16)11-15/h1-12,25,27-29,31H,13-14H2,(H,30,32)/t25-/m0/s1
InChIKeyNYUZBGLRTVITFA-VWLOTQADSA-N
XLogP4.48
TPSA92.94 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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 (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (CID 154691285) is (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is O=C1N[C@H](c2c(CNCc3ccc4cc[nH]c4c3)[nH]c3ccccc23)c2cc(O)ccc21.
What is the InChIKey of (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is NYUZBGLRTVITFA-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22N4O2/c31-17-7-8-18-20(12-17)25(30-26(18)32)24-19-3-1-2-4-21(19)29-23(24)14-27-13-15-5-6-16-9-10-28-22(16)11-15/h1-12,25,27-29,31H,13-14H2,(H,30,32)/t25-/m0/s1.
What are the key properties of (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 422.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).