3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C20H17N3O4 — CID 2999896

IUPAC3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC1Cc2ccccc2N1C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C20H17N3O4/c1-12-10-13-6-2-5-9-16(13)23(12)17(24)11-22-19(25)15-8-4-3-7-14(15)18(21-22)20(26)27/h2-9,12H,10-11H2,1H3,(H,26,27)
InChIKeyNQRBFHFSOCJFCB-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.07
Rot. Bonds3

About 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2999896) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2999896
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC1Cc2ccccc2N1C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C20H17N3O4/c1-12-10-13-6-2-5-9-16(13)23(12)17(24)11-22-19(25)15-8-4-3-7-14(15)18(21-22)20(26)27/h2-9,12H,10-11H2,1H3,(H,26,27)
InChIKeyNQRBFHFSOCJFCB-UHFFFAOYSA-N
XLogP2.07
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2999896) is 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CC1Cc2ccccc2N1C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is NQRBFHFSOCJFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-10-13-6-2-5-9-16(13)23(12)17(24)11-22-19(25)15-8-4-3-7-14(15)18(21-22)20(26)27/h2-9,12H,10-11H2,1H3,(H,26,27).
What are the key properties of 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2999896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).