2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide

C27H24N4O4S — CID 52919417

IUPAC2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide
SMILESCc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)NS(C)(=O)=O
InChIInChI=1S/C27H24N4O4S/c1-18-25(22-14-8-9-15-23(22)30(18)17-24(32)29-36(2,34)35)26-20-12-6-7-13-21(20)27(33)31(28-26)16-19-10-4-3-5-11-19/h3-15H,16-17H2,1-2H3,(H,29,32)
InChIKeyWLQMNYYNARACKO-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.45
Rot. Bonds6

About 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide

2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide (PubChem CID 52919417) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide
PubChem CID52919417
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide
SMILESCc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)NS(C)(=O)=O
InChIInChI=1S/C27H24N4O4S/c1-18-25(22-14-8-9-15-23(22)30(18)17-24(32)29-36(2,34)35)26-20-12-6-7-13-21(20)27(33)31(28-26)16-19-10-4-3-5-11-19/h3-15H,16-17H2,1-2H3,(H,29,32)
InChIKeyWLQMNYYNARACKO-UHFFFAOYSA-N
XLogP3.45
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide (CID 52919417) is 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide is Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide?
The InChIKey is WLQMNYYNARACKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-18-25(22-14-8-9-15-23(22)30(18)17-24(32)29-36(2,34)35)26-20-12-6-7-13-21(20)27(33)31(28-26)16-19-10-4-3-5-11-19/h3-15H,16-17H2,1-2H3,(H,29,32).
What are the key properties of 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide?
2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide has a molecular weight of 500.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 52919417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).