methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate

C27H25Cl2N3O4 — CID 135298188

About methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate

methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate (PubChem CID 135298188) has the molecular formula C27H25Cl2N3O4 and a molecular weight of 526.42 g/mol. Its IUPAC name is methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate
• PubChem CID: 135298188
• Molecular Formula: C27H25Cl2N3O4
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.12
• IUPAC Name: methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2nn(C3CCCCO3)c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)c1
• InChI: InChI=1S/C27H25Cl2N3O4/c1-16(25-21(28)14-30-15-22(25)29)36-19-9-10-23-20(13-19)26(31-32(23)24-8-3-4-11-35-24)17-6-5-7-18(12-17)27(33)34-2/h5-7,9-10,12-16,24H,3-4,8,11H2,1-2H3/t16-,24?/m1/s1
• InChIKey: BBIZJAPOCMLBAJ-YAOANENCSA-N
• XLogP: 7.03
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate?

The IUPAC name of methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate (CID 135298188) is methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate?

The canonical SMILES for methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate is COC(=O)c1cccc(-c2nn(C3CCCCO3)c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)c1.

What is the InChIKey of methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate?

The InChIKey is BBIZJAPOCMLBAJ-YAOANENCSA-N. The full InChI is InChI=1S/C27H25Cl2N3O4/c1-16(25-21(28)14-30-15-22(25)29)36-19-9-10-23-20(13-19)26(31-32(23)24-8-3-4-11-35-24)17-6-5-7-18(12-17)27(33)34-2/h5-7,9-10,12-16,24H,3-4,8,11H2,1-2H3/t16-,24?/m1/s1.

What are the key properties of methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate?

methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate has a molecular weight of 526.42 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate is sourced from PubChem (CID 135298188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).