1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one

C33H25BrN4O2 — CID 132967088

IUPAC1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1-c1[nH]c2ccccc2c1C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C33H25BrN4O2/c1-20-28(33(40)38(36-20)23-12-6-3-7-13-23)31-29(24-14-8-9-15-26(24)35-31)30-25-17-16-22(34)18-27(25)37(32(30)39)19-21-10-4-2-5-11-21/h2-18,30,35-36H,19H2,1H3
InChIKeyYMLITRNUNWTGHK-UHFFFAOYSA-N
MW589.49 g/mol
LogP7.06
Rot. Bonds5

About 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one

1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one (PubChem CID 132967088) has the molecular formula C33H25BrN4O2 and a molecular weight of 589.49 g/mol. Its IUPAC name is 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one
PubChem CID132967088
Molecular FormulaC33H25BrN4O2
Molecular Weight589.49 g/mol
Exact Mass588.12
IUPAC Name1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1-c1[nH]c2ccccc2c1C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C33H25BrN4O2/c1-20-28(33(40)38(36-20)23-12-6-3-7-13-23)31-29(24-14-8-9-15-26(24)35-31)30-25-17-16-22(34)18-27(25)37(32(30)39)19-21-10-4-2-5-11-21/h2-18,30,35-36H,19H2,1H3
InChIKeyYMLITRNUNWTGHK-UHFFFAOYSA-N
XLogP7.06
TPSA73.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one?
The IUPAC name of 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one (CID 132967088) is 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one?
The canonical SMILES for 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one is Cc1[nH]n(-c2ccccc2)c(=O)c1-c1[nH]c2ccccc2c1C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one?
The InChIKey is YMLITRNUNWTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN4O2/c1-20-28(33(40)38(36-20)23-12-6-3-7-13-23)31-29(24-14-8-9-15-26(24)35-31)30-25-17-16-22(34)18-27(25)37(32(30)39)19-21-10-4-2-5-11-21/h2-18,30,35-36H,19H2,1H3.
What are the key properties of 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one?
1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one has a molecular weight of 589.49 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one is sourced from PubChem (CID 132967088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).