2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid

C19H13ClFN3O3 — CID 67150887

IUPAC2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2n[nH]c(=O)c3ccccc23)c2cc(Cl)cc(F)c2n1CC(=O)O
InChIInChI=1S/C19H13ClFN3O3/c1-9-16(17-11-4-2-3-5-12(11)19(27)23-22-17)13-6-10(20)7-14(21)18(13)24(9)8-15(25)26/h2-7H,8H2,1H3,(H,23,27)(H,25,26)
InChIKeyQCQAAGCBGUJBJK-UHFFFAOYSA-N
MW385.78 g/mol
LogP3.73
Rot. Bonds3

About 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid

2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid (PubChem CID 67150887) has the molecular formula C19H13ClFN3O3 and a molecular weight of 385.78 g/mol. Its IUPAC name is 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
PubChem CID67150887
Molecular FormulaC19H13ClFN3O3
Molecular Weight385.78 g/mol
Exact Mass385.06
IUPAC Name2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2n[nH]c(=O)c3ccccc23)c2cc(Cl)cc(F)c2n1CC(=O)O
InChIInChI=1S/C19H13ClFN3O3/c1-9-16(17-11-4-2-3-5-12(11)19(27)23-22-17)13-6-10(20)7-14(21)18(13)24(9)8-15(25)26/h2-7H,8H2,1H3,(H,23,27)(H,25,26)
InChIKeyQCQAAGCBGUJBJK-UHFFFAOYSA-N
XLogP3.73
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid (CID 67150887) is 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid is Cc1c(-c2n[nH]c(=O)c3ccccc23)c2cc(Cl)cc(F)c2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid?
The InChIKey is QCQAAGCBGUJBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3/c1-9-16(17-11-4-2-3-5-12(11)19(27)23-22-17)13-6-10(20)7-14(21)18(13)24(9)8-15(25)26/h2-7H,8H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid?
2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid has a molecular weight of 385.78 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 67150887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).