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

C30H27ClN4O3 — CID 118212269

IUPACmethyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate
SMILESCOC(=O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C30H27ClN4O3/c1-38-30(37)29(32-18-27-25-17-24(31)12-13-26(25)33-34-27)23-6-4-5-22(16-23)15-20-8-10-21(11-9-20)19-35-14-3-2-7-28(35)36/h2-14,16-17,29,32H,15,18-19H2,1H3,(H,33,34)
InChIKeyLZDXPOSHNOPSRB-UHFFFAOYSA-N
MW527.02 g/mol
LogP5.02
Rot. Bonds9

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

methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate (PubChem CID 118212269) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate
PubChem CID118212269
Molecular FormulaC30H27ClN4O3
Molecular Weight527.02 g/mol
Exact Mass526.18
IUPAC Namemethyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate
SMILESCOC(=O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C30H27ClN4O3/c1-38-30(37)29(32-18-27-25-17-24(31)12-13-26(25)33-34-27)23-6-4-5-22(16-23)15-20-8-10-21(11-9-20)19-35-14-3-2-7-28(35)36/h2-14,16-17,29,32H,15,18-19H2,1H3,(H,33,34)
InChIKeyLZDXPOSHNOPSRB-UHFFFAOYSA-N
XLogP5.02
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate (CID 118212269) is methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate is COC(=O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate?
The InChIKey is LZDXPOSHNOPSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O3/c1-38-30(37)29(32-18-27-25-17-24(31)12-13-26(25)33-34-27)23-6-4-5-22(16-23)15-20-8-10-21(11-9-20)19-35-14-3-2-7-28(35)36/h2-14,16-17,29,32H,15,18-19H2,1H3,(H,33,34).
What are the key properties of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate?
methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate has a molecular weight of 527.02 g/mol, XLogP of 5.02, 9 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)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetate is sourced from PubChem (CID 118212269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).