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

C29H25ClN4O3 — CID 118213070

IUPAC2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid
SMILESO=C(O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C29H25ClN4O3/c30-23-11-12-25-24(16-23)26(33-32-25)17-31-28(29(36)37)22-5-3-4-21(15-22)14-19-7-9-20(10-8-19)18-34-13-2-1-6-27(34)35/h1-13,15-16,28,31H,14,17-18H2,(H,32,33)(H,36,37)
InChIKeyHSYVXQYTWUSFIY-UHFFFAOYSA-N
MW513.00 g/mol
LogP4.93
Rot. Bonds9

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

2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid (PubChem CID 118213070) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid
PubChem CID118213070
Molecular FormulaC29H25ClN4O3
Molecular Weight513.00 g/mol
Exact Mass512.16
IUPAC Name2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid
SMILESO=C(O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C29H25ClN4O3/c30-23-11-12-25-24(16-23)26(33-32-25)17-31-28(29(36)37)22-5-3-4-21(15-22)14-19-7-9-20(10-8-19)18-34-13-2-1-6-27(34)35/h1-13,15-16,28,31H,14,17-18H2,(H,32,33)(H,36,37)
InChIKeyHSYVXQYTWUSFIY-UHFFFAOYSA-N
XLogP4.93
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid (CID 118213070) is 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid is O=C(O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid?
The InChIKey is HSYVXQYTWUSFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3/c30-23-11-12-25-24(16-23)26(33-32-25)17-31-28(29(36)37)22-5-3-4-21(15-22)14-19-7-9-20(10-8-19)18-34-13-2-1-6-27(34)35/h1-13,15-16,28,31H,14,17-18H2,(H,32,33)(H,36,37).
What are the key properties of 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid?
2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid has a molecular weight of 513.00 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]phenyl]acetic acid is sourced from PubChem (CID 118213070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).