4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline

C76H60Br2ClN13O8S2 — CID 165088851

IUPAC4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline
SMILESBrc1cncc2ccccc12.Cc1cncc2cccc(N)c12.Cc1cncc2cccc(S(=O)(=O)Cl)c12.Cc1cncc2cccc([N+](=O)[O-])c12.O=[N+]([O-])c1cccc2cncc(Br)c12.[C-]#[N+]c1ccc2c(c1)N(S(=O)(=O)c1cccc3cncc(C)c13)CC2.[C-]#[N+]c1ccc2c(c1)NCC2
InChIInChI=1S/C19H15N3O2S.C10H8ClNO2S.C10H8N2O2.C10H10N2.C9H5BrN2O2.C9H6BrN.C9H8N2/c1-13-11-21-12-15-4-3-5-18(19(13)15)25(23,24)22-9-8-14-6-7-16(20-2)10-17(14)22;1-7-5-12-6-8-3-2-4-9(10(7)8)15(11,13)14;1-7-5-11-6-8-3-2-4-9(10(7)8)12(13)14;1-7-5-12-6-8-3-2-4-9(11)10(7)8;10-7-5-11-4-6-2-1-3-8(9(6)7)12(13)14;10-9-6-11-5-7-3-1-2-4-8(7)9;1-10-8-3-2-7-4-5-11-9(7)6-8/h3-7,10-12H,8-9H2,1H3;2-6H,1H3;2-6H,1H3;2-6H,11H2,1H3;1-5H;1-6H;2-3,6,11H,4-5H2
InChIKeyWJCFLIAVLGHEML-UHFFFAOYSA-N
MW1542.79 g/mol
LogP19.00
Rot. Bonds5

About 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline

4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline (PubChem CID 165088851) has the molecular formula C76H60Br2ClN13O8S2 and a molecular weight of 1542.79 g/mol. Its IUPAC name is 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline.

Molecular Properties

Compound Name4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline
PubChem CID165088851
Molecular FormulaC76H60Br2ClN13O8S2
Molecular Weight1542.79 g/mol
Exact Mass1539.22
IUPAC Name4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline
SMILESBrc1cncc2ccccc12.Cc1cncc2cccc(N)c12.Cc1cncc2cccc(S(=O)(=O)Cl)c12.Cc1cncc2cccc([N+](=O)[O-])c12.O=[N+]([O-])c1cccc2cncc(Br)c12.[C-]#[N+]c1ccc2c(c1)N(S(=O)(=O)c1cccc3cncc(C)c13)CC2.[C-]#[N+]c1ccc2c(c1)NCC2
InChIInChI=1S/C19H15N3O2S.C10H8ClNO2S.C10H8N2O2.C10H10N2.C9H5BrN2O2.C9H6BrN.C9H8N2/c1-13-11-21-12-15-4-3-5-18(19(13)15)25(23,24)22-9-8-14-6-7-16(20-2)10-17(14)22;1-7-5-12-6-8-3-2-4-9(10(7)8)15(11,13)14;1-7-5-11-6-8-3-2-4-9(10(7)8)12(13)14;1-7-5-12-6-8-3-2-4-9(11)10(7)8;10-7-5-11-4-6-2-1-3-8(9(6)7)12(13)14;10-9-6-11-5-7-3-1-2-4-8(7)9;1-10-8-3-2-7-4-5-11-9(7)6-8/h3-7,10-12H,8-9H2,1H3;2-6H,1H3;2-6H,1H3;2-6H,11H2,1H3;1-5H;1-6H;2-3,6,11H,4-5H2
InChIKeyWJCFLIAVLGHEML-UHFFFAOYSA-N
XLogP19.00
TPSA281.91 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.79
LogP ≤ 519.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylisoquinolin-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524312
6-chloro-2,3-dihydro-1H-indole;5-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-fluoro-2-hydroxyisoquinolin-2-ium;5-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-fluoroisoquinoline;5-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-fluoro-2H-isoquinolin-1-one;4-fluoroisoquinoline-5-sulfonyl chloride
CID 159926430
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium
CID 164740954
1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524262
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 153490363
1-(2-chlorophenyl)sulfonyl-5-methyl-2,3-dihydroindol-6-amine
CID 83209711
1-(2-chlorophenyl)sulfonyl-2,3-dihydroindol-6-amine
CID 28970986
5-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524268
2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline
CID 116529391
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 2916601
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959

Frequently Asked Questions

What is the IUPAC name of 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline?
The IUPAC name of 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline (CID 165088851) is 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline.
What is the SMILES notation for 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline?
The canonical SMILES for 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline is Brc1cncc2ccccc12.Cc1cncc2cccc(N)c12.Cc1cncc2cccc(S(=O)(=O)Cl)c12.Cc1cncc2cccc([N+](=O)[O-])c12.O=[N+]([O-])c1cccc2cncc(Br)c12.[C-]#[N+]c1ccc2c(c1)N(S(=O)(=O)c1cccc3cncc(C)c13)CC2.[C-]#[N+]c1ccc2c(c1)NCC2.
What is the InChIKey of 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline?
The InChIKey is WJCFLIAVLGHEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S.C10H8ClNO2S.C10H8N2O2.C10H10N2.C9H5BrN2O2.C9H6BrN.C9H8N2/c1-13-11-21-12-15-4-3-5-18(19(13)15)25(23,24)22-9-8-14-6-7-16(20-2)10-17(14)22;1-7-5-12-6-8-3-2-4-9(10(7)8)15(11,13)14;1-7-5-11-6-8-3-2-4-9(10(7)8)12(13)14;1-7-5-12-6-8-3-2-4-9(11)10(7)8;10-7-5-11-4-6-2-1-3-8(9(6)7)12(13)14;10-9-6-11-5-7-3-1-2-4-8(7)9;1-10-8-3-2-7-4-5-11-9(7)6-8/h3-7,10-12H,8-9H2,1H3;2-6H,1H3;2-6H,1H3;2-6H,11H2,1H3;1-5H;1-6H;2-3,6,11H,4-5H2.
What are the key properties of 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline?
4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline has a molecular weight of 1542.79 g/mol, XLogP of 19.00, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline is sourced from PubChem (CID 165088851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).