N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H22BrN3O2 — CID 71168950

IUPACN-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(NC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)c(Br)c1
InChIInChI=1S/C26H22BrN3O2/c1-15-11-12-22(20(27)13-15)29-25(31)23-17-8-3-4-9-18(17)26(32)30(2)24(23)19-14-28-21-10-6-5-7-16(19)21/h3-14,23-24,28H,1-2H3,(H,29,31)
InChIKeyRQZASBMGIXIZNL-UHFFFAOYSA-N
MW488.39 g/mol
LogP5.79
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71168950) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71168950
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(NC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)c(Br)c1
InChIInChI=1S/C26H22BrN3O2/c1-15-11-12-22(20(27)13-15)29-25(31)23-17-8-3-4-9-18(17)26(32)30(2)24(23)19-14-28-21-10-6-5-7-16(19)21/h3-14,23-24,28H,1-2H3,(H,29,31)
InChIKeyRQZASBMGIXIZNL-UHFFFAOYSA-N
XLogP5.79
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 71168950) is N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is Cc1ccc(NC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is RQZASBMGIXIZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c1-15-11-12-22(20(27)13-15)29-25(31)23-17-8-3-4-9-18(17)26(32)30(2)24(23)19-14-28-21-10-6-5-7-16(19)21/h3-14,23-24,28H,1-2H3,(H,29,31).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 488.39 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71168950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).