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

C33H28N4O2 — CID 138756245

IUPAC(3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@H](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)/t32-/m0/s1
InChIKeyODHMZVFKZVCZOB-YTTGMZPUSA-N
MW512.61 g/mol
LogP6.00
Rot. Bonds7

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

(3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 138756245) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID138756245
Molecular FormulaC33H28N4O2
Molecular Weight512.61 g/mol
Exact Mass512.22
IUPAC Name(3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@H](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)/t32-/m0/s1
InChIKeyODHMZVFKZVCZOB-YTTGMZPUSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 138756245) is (3S)-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 (3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is O=C1N[C@H](c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc(O)ccc21.
What is the InChIKey of (3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is ODHMZVFKZVCZOB-YTTGMZPUSA-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)/t32-/m0/s1.
What are the key properties of (3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
(3S)-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 (3S)-3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 138756245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).