2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid

C19H14BrN3O3 — CID 21183725

IUPAC2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
SMILESCn1c2cccc(Br)c2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H14BrN3O3/c1-22-14-9-5-8-12(20)16(14)17-13(10-15(24)25)21-23(19(26)18(17)22)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,24,25)
InChIKeyXKIRNYLZSARPBF-UHFFFAOYSA-N
MW412.24 g/mol
LogP3.27
Rot. Bonds3

About 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid

2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid (PubChem CID 21183725) has the molecular formula C19H14BrN3O3 and a molecular weight of 412.24 g/mol. Its IUPAC name is 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
PubChem CID21183725
Molecular FormulaC19H14BrN3O3
Molecular Weight412.24 g/mol
Exact Mass411.02
IUPAC Name2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
SMILESCn1c2cccc(Br)c2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H14BrN3O3/c1-22-14-9-5-8-12(20)16(14)17-13(10-15(24)25)21-23(19(26)18(17)22)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,24,25)
InChIKeyXKIRNYLZSARPBF-UHFFFAOYSA-N
XLogP3.27
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid
CID 176730552
5-Ethyl-8-fluoro-4-oxo-3-phenyl-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetic acid
CID 21183735
1-(bromomethyl)-5-ethyl-8-fluoro-3-phenyl-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
CID 21183748
1-(Bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenyl-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
CID 21183758
5-Ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
CID 57290222
{(7R)-7-[[(2-bromo-4-fluorophenyl)acetyl](methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}acetic acid
CID 58349711
8-Fluoro-5-(methoxymethyl)-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
CID 70108046
3-[2-Bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid
CID 123396729
8-fluoro-4-oxo-3-phenyl-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetic acid
CID 135810260
2-[1-Benzyl-2-[2-(2-bromophenyl)acetyl]indol-3-yl]acetic acid
CID 49775609
2-[5-Bromo-2-(diethylcarbamoyl)-1-[(4-isopropylphenyl)methyl]indol-3-yl]acetic acid
CID 49775952
3-(4-Bromophenyl)-5-methyl-pyridazino[4,5-b]indol-4-one
CID 12368609

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid (CID 21183725) is 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid is Cn1c2cccc(Br)c2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The InChIKey is XKIRNYLZSARPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3/c1-22-14-9-5-8-12(20)16(14)17-13(10-15(24)25)21-23(19(26)18(17)22)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid has a molecular weight of 412.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid is sourced from PubChem (CID 21183725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).