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

C22H23N3O2 — CID 154691200

IUPAC(3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1O)[C@@H](c1c(CN3CCCC3)[nH]c3ccccc13)NC2=O
InChIInChI=1S/C22H23N3O2/c1-13-10-16-15(11-19(13)26)21(24-22(16)27)20-14-6-2-3-7-17(14)23-18(20)12-25-8-4-5-9-25/h2-3,6-7,10-11,21,23,26H,4-5,8-9,12H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyRUCVPPQDWOHEKT-NRFANRHFSA-N
MW361.45 g/mol
LogP3.61
Rot. Bonds3

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

(3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 154691200) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID154691200
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1O)[C@@H](c1c(CN3CCCC3)[nH]c3ccccc13)NC2=O
InChIInChI=1S/C22H23N3O2/c1-13-10-16-15(11-19(13)26)21(24-22(16)27)20-14-6-2-3-7-17(14)23-18(20)12-25-8-4-5-9-25/h2-3,6-7,10-11,21,23,26H,4-5,8-9,12H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyRUCVPPQDWOHEKT-NRFANRHFSA-N
XLogP3.61
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.61
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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Related Compounds

(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691271
(3S)-5-hydroxy-3-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 164762390
(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170135823
5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
CID 165084436
5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 164762386
4-methyl-2-(pyrrolidin-1-ylmethyl)-1H-indole
CID 117184813
(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691285
5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691205
2-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-3-methyl-1H-indole
CID 69433637
[(3R)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]methanol
CID 95857188
3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691248
3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136614

Frequently Asked Questions

What is the IUPAC name of (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (CID 154691200) is (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is Cc1cc2c(cc1O)[C@@H](c1c(CN3CCCC3)[nH]c3ccccc13)NC2=O.
What is the InChIKey of (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is RUCVPPQDWOHEKT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-13-10-16-15(11-19(13)26)21(24-22(16)27)20-14-6-2-3-7-17(14)23-18(20)12-25-8-4-5-9-25/h2-3,6-7,10-11,21,23,26H,4-5,8-9,12H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
(3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).