5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid

C19H14FN3O3 — CID 57290222

IUPAC5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
SMILESCCn1c2ccc(F)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H14FN3O3/c1-2-22-14-9-8-11(20)10-13(14)15-16(19(25)26)21-23(18(24)17(15)22)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,25,26)
InChIKeyCLTBMQHNGYMMKC-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.20
Rot. Bonds3

About 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid

5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid (PubChem CID 57290222) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
PubChem CID57290222
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
SMILESCCn1c2ccc(F)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H14FN3O3/c1-2-22-14-9-8-11(20)10-13(14)15-16(19(25)26)21-23(18(24)17(15)22)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,25,26)
InChIKeyCLTBMQHNGYMMKC-UHFFFAOYSA-N
XLogP3.20
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The IUPAC name of 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid (CID 57290222) is 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid.
What is the SMILES notation for 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The canonical SMILES for 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid is CCn1c2ccc(F)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The InChIKey is CLTBMQHNGYMMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3/c1-2-22-14-9-8-11(20)10-13(14)15-16(19(25)26)21-23(18(24)17(15)22)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,25,26).
What are the key properties of 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid has a molecular weight of 351.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid is sourced from PubChem (CID 57290222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).