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

C26H20ClN3O3 — CID 11669738

IUPAC2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C26H20ClN3O3/c1-16-24(21-13-18(27)11-12-22(21)29(16)15-23(31)32)25-19-9-5-6-10-20(19)26(33)30(28-25)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,31,32)
InChIKeyPNTSJYFINLWWEG-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.11
Rot. Bonds5

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

2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid (PubChem CID 11669738) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid
PubChem CID11669738
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C26H20ClN3O3/c1-16-24(21-13-18(27)11-12-22(21)29(16)15-23(31)32)25-19-9-5-6-10-20(19)26(33)30(28-25)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,31,32)
InChIKeyPNTSJYFINLWWEG-UHFFFAOYSA-N
XLogP5.11
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Setipiprant
CID 49843471
2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
CID 11640178
2-[5-Fluoro-2-methyl-3-[1-oxo-2-(4,4,4-trifluorobutyl)isoquinolin-4-yl]indol-1-yl]acetic acid
CID 57505254
2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11494396
2-[2-(3-chlorobenzoyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11494768
2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11539410
2-[2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610353
[2-(Naphthalene-1-carbonyl)-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl]-acetic acid
CID 11653874
2-(2-benzoyl-8-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11675066
2-[3-(1-Benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid
CID 11682932
(2-Benzoyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl)-acetic acid
CID 11695689
N-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]-L-phenylalanyl-L-alanine
CID 16403594

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid (CID 11669738) is 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid is Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid?
The InChIKey is PNTSJYFINLWWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-16-24(21-13-18(27)11-12-22(21)29(16)15-23(31)32)25-19-9-5-6-10-20(19)26(33)30(28-25)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid?
2-[3-(3-benzyl-4-oxophthalazin-1-yl)-5-chloro-2-methylindol-1-yl]acetic acid has a molecular weight of 457.92 g/mol, XLogP of 5.11, 5 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)-5-chloro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11669738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).