2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid

C27H22ClN3O3 — CID 52920262

IUPAC2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C27H22ClN3O3/c1-17-22(23-13-19(28)11-12-25(23)30(17)16-26(32)33)14-24-20-9-5-6-10-21(20)27(34)31(29-24)15-18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H,32,33)
InChIKeyVJLJFFFALNWDKB-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.04
Rot. Bonds6

About 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid

2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid (PubChem CID 52920262) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid
PubChem CID52920262
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C27H22ClN3O3/c1-17-22(23-13-19(28)11-12-25(23)30(17)16-26(32)33)14-24-20-9-5-6-10-21(20)27(34)31(29-24)15-18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H,32,33)
InChIKeyVJLJFFFALNWDKB-UHFFFAOYSA-N
XLogP5.04
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid (CID 52920262) is 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid?
The InChIKey is VJLJFFFALNWDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-17-22(23-13-19(28)11-12-25(23)30(17)16-26(32)33)14-24-20-9-5-6-10-21(20)27(34)31(29-24)15-18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H,32,33).
What are the key properties of 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid?
2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid has a molecular weight of 471.94 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-benzyl-4-oxophthalazin-1-yl)methyl]-5-chloro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 52920262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).