methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H27BrN2O7S — CID 98211269

IUPACmethyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C24H27BrN2O7S/c1-14(28)26-7-5-16-9-18(25)23(12-19(16)26)35(30,31)27-8-6-15-10-21(32-2)22(33-3)11-17(15)20(27)13-24(29)34-4/h9-12,20H,5-8,13H2,1-4H3/t20-/m1/s1
InChIKeyJBWCQUDTNPFSQK-HXUWFJFHSA-N
MW567.46 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 98211269) has the molecular formula C24H27BrN2O7S and a molecular weight of 567.46 g/mol. Its IUPAC name is methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID98211269
Molecular FormulaC24H27BrN2O7S
Molecular Weight567.46 g/mol
Exact Mass566.07
IUPAC Namemethyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C24H27BrN2O7S/c1-14(28)26-7-5-16-9-18(25)23(12-19(16)26)35(30,31)27-8-6-15-10-21(32-2)22(33-3)11-17(15)20(27)13-24(29)34-4/h9-12,20H,5-8,13H2,1-4H3/t20-/m1/s1
InChIKeyJBWCQUDTNPFSQK-HXUWFJFHSA-N
XLogP3.23
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92906038
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
methyl 2-[(1S)-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942462
methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705043
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274612
methyl 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999002
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942459

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 98211269) is methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O.
What is the InChIKey of methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is JBWCQUDTNPFSQK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27BrN2O7S/c1-14(28)26-7-5-16-9-18(25)23(12-19(16)26)35(30,31)27-8-6-15-10-21(32-2)22(33-3)11-17(15)20(27)13-24(29)34-4/h9-12,20H,5-8,13H2,1-4H3/t20-/m1/s1.
What are the key properties of methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 567.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 98211269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).