2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid

C22H18ClN3O3 — CID 11682932

IUPAC2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C22H18ClN3O3/c1-14-22(17-11-16(23)7-9-19(17)25(14)13-21(28)29)18-8-10-20(27)26(24-18)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyJLSDSUPBVJVIOJ-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.96
Rot. Bonds5

About 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid

2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid (PubChem CID 11682932) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid
PubChem CID11682932
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C22H18ClN3O3/c1-14-22(17-11-16(23)7-9-19(17)25(14)13-21(28)29)18-8-10-20(27)26(24-18)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyJLSDSUPBVJVIOJ-UHFFFAOYSA-N
XLogP3.96
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid (CID 11682932) is 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid is Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid?
The InChIKey is JLSDSUPBVJVIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-14-22(17-11-16(23)7-9-19(17)25(14)13-21(28)29)18-8-10-20(27)26(24-18)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,28,29).
What are the key properties of 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid?
2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid has a molecular weight of 407.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11682932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).