2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid

C19H14ClN3O3 — CID 21183740

IUPAC2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
SMILESCn1c2ccc(Cl)cc2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H14ClN3O3/c1-22-15-8-7-11(20)9-13(15)17-14(10-16(24)25)21-23(19(26)18(17)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,24,25)
InChIKeyNGTQLLKQKAUYMI-UHFFFAOYSA-N
MW367.79 g/mol
LogP3.16
Rot. Bonds3

About 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid

2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid (PubChem CID 21183740) has the molecular formula C19H14ClN3O3 and a molecular weight of 367.79 g/mol. Its IUPAC name is 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
PubChem CID21183740
Molecular FormulaC19H14ClN3O3
Molecular Weight367.79 g/mol
Exact Mass367.07
IUPAC Name2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
SMILESCn1c2ccc(Cl)cc2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H14ClN3O3/c1-22-15-8-7-11(20)9-13(15)17-14(10-16(24)25)21-23(19(26)18(17)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,24,25)
InChIKeyNGTQLLKQKAUYMI-UHFFFAOYSA-N
XLogP3.16
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid (CID 21183740) is 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid is Cn1c2ccc(Cl)cc2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The InChIKey is NGTQLLKQKAUYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3/c1-22-15-8-7-11(20)9-13(15)17-14(10-16(24)25)21-23(19(26)18(17)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid has a molecular weight of 367.79 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid is sourced from PubChem (CID 21183740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).