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

C33H28N4O2 — CID 154691248

IUPAC3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C33H28N4O2/c38-24-12-13-25-27(17-24)32(36-33(25)39)31-26-8-4-5-9-28(26)35-29(31)19-34-18-22-10-11-23-14-15-37(30(23)16-22)20-21-6-2-1-3-7-21/h1-17,32,34-35,38H,18-20H2,(H,36,39)
InChIKeyODHMZVFKZVCZOB-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.00
Rot. Bonds7

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

3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 154691248) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID154691248
Molecular FormulaC33H28N4O2
Molecular Weight512.61 g/mol
Exact Mass512.22
IUPAC Name3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C33H28N4O2/c38-24-12-13-25-27(17-24)32(36-33(25)39)31-26-8-4-5-9-28(26)35-29(31)19-34-18-22-10-11-23-14-15-37(30(23)16-22)20-21-6-2-1-3-7-21/h1-17,32,34-35,38H,18-20H2,(H,36,39)
InChIKeyODHMZVFKZVCZOB-UHFFFAOYSA-N
XLogP6.00
TPSA82.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.00
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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Related Compounds

5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one
CID 154691269
(1-benzylindol-6-yl)methanamine;3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;6-fluoro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
CID 165038770
3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate
CID 175555581
(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691285
tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162742317
tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162640688
3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691304
3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 162742320
3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136614
(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691271
3-[2-[[[3-[(Z)-3-(dimethylamino)-2-(methylideneamino)prop-2-enyl]-1H-indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136934
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-5-[[6-[3-[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]propyl]indol-1-yl]methyl]thiophene-2-carboxamide
CID 163948162

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 154691248) is 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-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]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is O=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc(O)ccc21.
What is the InChIKey of 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is ODHMZVFKZVCZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2/c38-24-12-13-25-27(17-24)32(36-33(25)39)31-26-8-4-5-9-28(26)35-29(31)19-34-18-22-10-11-23-14-15-37(30(23)16-22)20-21-6-2-1-3-7-21/h1-17,32,34-35,38H,18-20H2,(H,36,39).
What are the key properties of 3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 512.61 g/mol, XLogP of 6.00, 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]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).