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

C28H26BrN3O3 — CID 53206600

IUPACN-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Br)cc2C)C1c1c[nH]c2ccccc12
InChIInChI=1S/C28H26BrN3O3/c1-17-15-18(29)11-12-23(17)31-27(33)25-20-8-3-4-9-21(20)28(34)32(13-14-35-2)26(25)22-16-30-24-10-6-5-7-19(22)24/h3-12,15-16,25-26,30H,13-14H2,1-2H3,(H,31,33)
InChIKeyDOOHNTRJRGEUQA-UHFFFAOYSA-N
MW532.44 g/mol
LogP5.80
Rot. Bonds6

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

N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 53206600) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID53206600
Molecular FormulaC28H26BrN3O3
Molecular Weight532.44 g/mol
Exact Mass531.12
IUPAC NameN-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Br)cc2C)C1c1c[nH]c2ccccc12
InChIInChI=1S/C28H26BrN3O3/c1-17-15-18(29)11-12-23(17)31-27(33)25-20-8-3-4-9-21(20)28(34)32(13-14-35-2)26(25)22-16-30-24-10-6-5-7-19(22)24/h3-12,15-16,25-26,30H,13-14H2,1-2H3,(H,31,33)
InChIKeyDOOHNTRJRGEUQA-UHFFFAOYSA-N
XLogP5.80
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 53206600) is N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Br)cc2C)C1c1c[nH]c2ccccc12.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DOOHNTRJRGEUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-17-15-18(29)11-12-23(17)31-27(33)25-20-8-3-4-9-21(20)28(34)32(13-14-35-2)26(25)22-16-30-24-10-6-5-7-19(22)24/h3-12,15-16,25-26,30H,13-14H2,1-2H3,(H,31,33).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 532.44 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53206600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).