2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid

C21H16FN3O5 — CID 54751150

IUPAC2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc3ccccc3n2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H16FN3O5/c22-14-7-5-12(6-8-14)11-24-21(30)18(20(29)23-10-17(26)27)19(28)16-9-13-3-1-2-4-15(13)25(16)24/h1-9,28H,10-11H2,(H,23,29)(H,26,27)
InChIKeyGYIOVPBOAYVRGV-UHFFFAOYSA-N
MW409.37 g/mol
LogP1.96
Rot. Bonds5

About 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid

2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (PubChem CID 54751150) has the molecular formula C21H16FN3O5 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
PubChem CID54751150
Molecular FormulaC21H16FN3O5
Molecular Weight409.37 g/mol
Exact Mass409.11
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc3ccccc3n2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H16FN3O5/c22-14-7-5-12(6-8-14)11-24-21(30)18(20(29)23-10-17(26)27)19(28)16-9-13-3-1-2-4-15(13)25(16)24/h1-9,28H,10-11H2,(H,23,29)(H,26,27)
InChIKeyGYIOVPBOAYVRGV-UHFFFAOYSA-N
XLogP1.96
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (CID 54751150) is 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc3ccccc3n2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The InChIKey is GYIOVPBOAYVRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5/c22-14-7-5-12(6-8-14)11-24-21(30)18(20(29)23-10-17(26)27)19(28)16-9-13-3-1-2-4-15(13)25(16)24/h1-9,28H,10-11H2,(H,23,29)(H,26,27).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid has a molecular weight of 409.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54751150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).