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

C35H29FN6O5 — CID 146638253

IUPACbutyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)ccc4nc3N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C35H29FN6O5/c1-3-4-14-46-32(43)20-41-29-18-27(30(16-23(29)19-38-41)40-13-7-12-37-40)21(2)47-31-17-22-15-24(36)10-11-28(22)39-33(31)42-34(44)25-8-5-6-9-26(25)35(42)45/h5-13,15-19,21H,3-4,14,20H2,1-2H3/t21-/m0/s1
InChIKeyFBCDURCJCPEFSR-NRFANRHFSA-N
MW632.65 g/mol
LogP6.19
Rot. Bonds10

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

butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate (PubChem CID 146638253) has the molecular formula C35H29FN6O5 and a molecular weight of 632.65 g/mol. Its IUPAC name is butyl 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 Namebutyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
PubChem CID146638253
Molecular FormulaC35H29FN6O5
Molecular Weight632.65 g/mol
Exact Mass632.22
IUPAC Namebutyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)ccc4nc3N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C35H29FN6O5/c1-3-4-14-46-32(43)20-41-29-18-27(30(16-23(29)19-38-41)40-13-7-12-37-40)21(2)47-31-17-22-15-24(36)10-11-28(22)39-33(31)42-34(44)25-8-5-6-9-26(25)35(42)45/h5-13,15-19,21H,3-4,14,20H2,1-2H3/t21-/m0/s1
InChIKeyFBCDURCJCPEFSR-NRFANRHFSA-N
XLogP6.19
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 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 butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate (CID 146638253) is butyl 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 butyl 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 butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate is CCCCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)ccc4nc3N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of butyl 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 FBCDURCJCPEFSR-NRFANRHFSA-N. The full InChI is InChI=1S/C35H29FN6O5/c1-3-4-14-46-32(43)20-41-29-18-27(30(16-23(29)19-38-41)40-13-7-12-37-40)21(2)47-31-17-22-15-24(36)10-11-28(22)39-33(31)42-34(44)25-8-5-6-9-26(25)35(42)45/h5-13,15-19,21H,3-4,14,20H2,1-2H3/t21-/m0/s1.
What are the key properties of butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?
butyl 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 632.65 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 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 146638253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).