(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

C21H19N3O2 — CID 154691271

IUPAC(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](c2c(CN3CC=CC3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C21H19N3O2/c25-13-7-8-14-16(11-13)20(23-21(14)26)19-15-5-1-2-6-17(15)22-18(19)12-24-9-3-4-10-24/h1-8,11,20,22,25H,9-10,12H2,(H,23,26)/t20-/m1/s1
InChIKeyBKBJRQBPMWJRKS-HXUWFJFHSA-N
MW345.40 g/mol
LogP3.08
Rot. Bonds3

About (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 154691271) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID154691271
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](c2c(CN3CC=CC3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C21H19N3O2/c25-13-7-8-14-16(11-13)20(23-21(14)26)19-15-5-1-2-6-17(15)22-18(19)12-24-9-3-4-10-24/h1-8,11,20,22,25H,9-10,12H2,(H,23,26)/t20-/m1/s1
InChIKeyBKBJRQBPMWJRKS-HXUWFJFHSA-N
XLogP3.08
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 154691271) is (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is O=C1N[C@@H](c2c(CN3CC=CC3)[nH]c3ccccc23)c2cc(O)ccc21.
What is the InChIKey of (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is BKBJRQBPMWJRKS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-13-7-8-14-16(11-13)20(23-21(14)26)19-15-5-1-2-6-17(15)22-18(19)12-24-9-3-4-10-24/h1-8,11,20,22,25H,9-10,12H2,(H,23,26)/t20-/m1/s1.
What are the key properties of (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 345.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).