2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H23ClN2O3 — CID 113211983

IUPAC2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1c(C)[nH]c3ccc(Cl)cc13)CC2
InChIInChI=1S/C22H23ClN2O3/c1-13-17(18-10-16(23)4-5-19(18)24-13)11-22(26)25-7-6-14-8-20(27-2)21(28-3)9-15(14)12-25/h4-5,8-10,24H,6-7,11-12H2,1-3H3
InChIKeyQFVUINHBQPWFEC-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.27
Rot. Bonds4

About 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 113211983) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID113211983
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1c(C)[nH]c3ccc(Cl)cc13)CC2
InChIInChI=1S/C22H23ClN2O3/c1-13-17(18-10-16(23)4-5-19(18)24-13)11-22(26)25-7-6-14-8-20(27-2)21(28-3)9-15(14)12-25/h4-5,8-10,24H,6-7,11-12H2,1-3H3
InChIKeyQFVUINHBQPWFEC-UHFFFAOYSA-N
XLogP4.27
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212148
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 113211930
2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71701257
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4868821
N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
CID 86766192
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone
CID 112767911
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146088530
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-N,1-dimethylpiperazine-2-carboxamide
CID 110086157
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 113211983) is 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)Cc1c(C)[nH]c3ccc(Cl)cc13)CC2.
What is the InChIKey of 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is QFVUINHBQPWFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-13-17(18-10-16(23)4-5-19(18)24-13)11-22(26)25-7-6-14-8-20(27-2)21(28-3)9-15(14)12-25/h4-5,8-10,24H,6-7,11-12H2,1-3H3.
What are the key properties of 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 398.89 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 113211983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).