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

C19H19N3O2 — CID 138756244

IUPAC(3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21
InChIInChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyMPCMVISHWIWVIQ-SFHVURJKSA-N
MW321.38 g/mol
LogP2.77
Rot. Bonds3

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

(3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 138756244) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID138756244
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21
InChIInChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyMPCMVISHWIWVIQ-SFHVURJKSA-N
XLogP2.77
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
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)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 138756244) is (3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is CN(C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21.
What is the InChIKey of (3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is MPCMVISHWIWVIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
(3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 321.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(dimethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 138756244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).