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

C20H16FN3O3 — CID 21183735

IUPAC2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
SMILESCCn1c2ccc(F)cc2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C20H16FN3O3/c1-2-23-16-9-8-12(21)10-14(16)18-15(11-17(25)26)22-24(20(27)19(18)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeySHDYVPKEQTWDQE-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.13
Rot. Bonds4

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

2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid (PubChem CID 21183735) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
PubChem CID21183735
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Name2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
SMILESCCn1c2ccc(F)cc2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C20H16FN3O3/c1-2-23-16-9-8-12(21)10-14(16)18-15(11-17(25)26)22-24(20(27)19(18)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeySHDYVPKEQTWDQE-UHFFFAOYSA-N
XLogP3.13
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid (CID 21183735) is 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid is CCn1c2ccc(F)cc2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
The InChIKey is SHDYVPKEQTWDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-2-23-16-9-8-12(21)10-14(16)18-15(11-17(25)26)22-24(20(27)19(18)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,25,26).
What are the key properties of 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid?
2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid has a molecular weight of 365.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-8-fluoro-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid is sourced from PubChem (CID 21183735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).