2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C29H25N3O3 — CID 2005939

IUPAC2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESCc1[nH]c2ccccc2c1C(=O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H25N3O3/c1-18-27(23-12-6-7-13-24(23)30-18)26(33)17-31-15-14-19-8-2-3-9-20(19)25(31)16-32-28(34)21-10-4-5-11-22(21)29(32)35/h2-13,25,30H,14-17H2,1H3/t25-/m0/s1
InChIKeyRQCOAXOOEURPHH-VWLOTQADSA-N
MW463.54 g/mol
LogP4.55
Rot. Bonds5

About 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 2005939) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID2005939
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESCc1[nH]c2ccccc2c1C(=O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H25N3O3/c1-18-27(23-12-6-7-13-24(23)30-18)26(33)17-31-15-14-19-8-2-3-9-20(19)25(31)16-32-28(34)21-10-4-5-11-22(21)29(32)35/h2-13,25,30H,14-17H2,1H3/t25-/m0/s1
InChIKeyRQCOAXOOEURPHH-VWLOTQADSA-N
XLogP4.55
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 98307680
1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819513
2-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 6351542
5,6-dichloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]isoindole-1,3-dione
CID 7880189
(3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2442421
1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 920121
methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate
CID 1397042
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 110935930
2-[(2S)-2-ethylpiperidin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 919474
ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 1409760
ethyl 4-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 1409761
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 2005939) is 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is Cc1[nH]c2ccccc2c1C(=O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is RQCOAXOOEURPHH-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-18-27(23-12-6-7-13-24(23)30-18)26(33)17-31-15-14-19-8-2-3-9-20(19)25(31)16-32-28(34)21-10-4-5-11-22(21)29(32)35/h2-13,25,30H,14-17H2,1H3/t25-/m0/s1.
What are the key properties of 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 463.54 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 2005939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).