methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate

C29H25ClN4O3 — CID 118212879

IUPACmethyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate
SMILESCOC(=O)C(Nc1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C29H25ClN4O3/c1-37-29(36)28(27-24-17-22(30)12-13-25(24)32-33-27)31-23-6-4-5-21(16-23)15-19-8-10-20(11-9-19)18-34-14-3-2-7-26(34)35/h2-14,16-17,28,31H,15,18H2,1H3,(H,32,33)
InChIKeyLKSQOIMSOSMYKY-UHFFFAOYSA-N
MW513.00 g/mol
LogP5.34
Rot. Bonds8

About methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate

methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate (PubChem CID 118212879) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate
PubChem CID118212879
Molecular FormulaC29H25ClN4O3
Molecular Weight513.00 g/mol
Exact Mass512.16
IUPAC Namemethyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate
SMILESCOC(=O)C(Nc1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C29H25ClN4O3/c1-37-29(36)28(27-24-17-22(30)12-13-25(24)32-33-27)31-23-6-4-5-21(16-23)15-19-8-10-20(11-9-19)18-34-14-3-2-7-26(34)35/h2-14,16-17,28,31H,15,18H2,1H3,(H,32,33)
InChIKeyLKSQOIMSOSMYKY-UHFFFAOYSA-N
XLogP5.34
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]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 methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate?
The IUPAC name of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate (CID 118212879) is methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate.
What is the SMILES notation for methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate?
The canonical SMILES for methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate is COC(=O)C(Nc1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1[nH]nc2ccc(Cl)cc12.
What is the InChIKey of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate?
The InChIKey is LKSQOIMSOSMYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3/c1-37-29(36)28(27-24-17-22(30)12-13-25(24)32-33-27)31-23-6-4-5-21(16-23)15-19-8-10-20(11-9-19)18-34-14-3-2-7-26(34)35/h2-14,16-17,28,31H,15,18H2,1H3,(H,32,33).
What are the key properties of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate?
methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate has a molecular weight of 513.00 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate is sourced from PubChem (CID 118212879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).