3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one

C21H22N2O2 — CID 101020470

IUPAC3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
SMILESCC1(C)c2ccccc2C(=O)N(CCc2c[nH]c3ccccc23)C1O
InChIInChI=1S/C21H22N2O2/c1-21(2)17-9-5-3-8-16(17)19(24)23(20(21)25)12-11-14-13-22-18-10-6-4-7-15(14)18/h3-10,13,20,22,25H,11-12H2,1-2H3
InChIKeyCUXDBDDLXXPOIA-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.46
Rot. Bonds3

About 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one

3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one (PubChem CID 101020470) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
PubChem CID101020470
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
SMILESCC1(C)c2ccccc2C(=O)N(CCc2c[nH]c3ccccc23)C1O
InChIInChI=1S/C21H22N2O2/c1-21(2)17-9-5-3-8-16(17)19(24)23(20(21)25)12-11-14-13-22-18-10-6-4-7-15(14)18/h3-10,13,20,22,25H,11-12H2,1-2H3
InChIKeyCUXDBDDLXXPOIA-UHFFFAOYSA-N
XLogP3.46
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 4753251
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45490449
(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione
CID 6512110
3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one
CID 53301699
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 3349682
(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-(2-oxopropyl)indol-2-one
CID 155378086
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891
(3S)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 6967212
N-[2-(1H-indol-3-yl)ethyl]-2-[(6S)-6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090316
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-pyridin-1-ium-2-yl-2H-pyrrol-5-one
CID 4753252

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one (CID 101020470) is 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one is CC1(C)c2ccccc2C(=O)N(CCc2c[nH]c3ccccc23)C1O.
What is the InChIKey of 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The InChIKey is CUXDBDDLXXPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2)17-9-5-3-8-16(17)19(24)23(20(21)25)12-11-14-13-22-18-10-6-4-7-15(14)18/h3-10,13,20,22,25H,11-12H2,1-2H3.
What are the key properties of 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 101020470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).