methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate

C32H23FN6O5 — CID 146638819

IUPACmethyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
SMILESCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)ccc4nc3N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C32H23FN6O5/c1-18(24-15-26-20(13-27(24)37-11-5-10-34-37)16-35-38(26)17-29(40)43-2)44-28-14-19-12-21(33)8-9-25(19)36-30(28)39-31(41)22-6-3-4-7-23(22)32(39)42/h3-16,18H,17H2,1-2H3/t18-/m0/s1
InChIKeyRPHGZFSJUHPPIZ-SFHVURJKSA-N
MW590.57 g/mol
LogP5.02
Rot. Bonds7

About methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate

methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate (PubChem CID 146638819) has the molecular formula C32H23FN6O5 and a molecular weight of 590.57 g/mol. Its IUPAC name is methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
PubChem CID146638819
Molecular FormulaC32H23FN6O5
Molecular Weight590.57 g/mol
Exact Mass590.17
IUPAC Namemethyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
SMILESCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)ccc4nc3N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C32H23FN6O5/c1-18(24-15-26-20(13-27(24)37-11-5-10-34-37)16-35-38(26)17-29(40)43-2)44-28-14-19-12-21(33)8-9-25(19)36-30(28)39-31(41)22-6-3-4-7-23(22)32(39)42/h3-16,18H,17H2,1-2H3/t18-/m0/s1
InChIKeyRPHGZFSJUHPPIZ-SFHVURJKSA-N
XLogP5.02
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
The IUPAC name of methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate (CID 146638819) is methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate is COC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)ccc4nc3N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
The InChIKey is RPHGZFSJUHPPIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C32H23FN6O5/c1-18(24-15-26-20(13-27(24)37-11-5-10-34-37)16-35-38(26)17-29(40)43-2)44-28-14-19-12-21(33)8-9-25(19)36-30(28)39-31(41)22-6-3-4-7-23(22)32(39)42/h3-16,18H,17H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate has a molecular weight of 590.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate is sourced from PubChem (CID 146638819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).