2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid

C25H26ClN3O2 — CID 155134048

IUPAC2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid
SMILESO=C(O)Cn1cc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc2n1
InChIInChI=1S/C25H26ClN3O2/c26-21-9-19(25-10-15-5-16(11-25)7-17(6-15)12-25)1-3-23(21)27-20-2-4-22-18(8-20)13-29(28-22)14-24(30)31/h1-4,8-9,13,15-17,27H,5-7,10-12,14H2,(H,30,31)
InChIKeyAJGBQKYVOBDZFD-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.99
Rot. Bonds5

About 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid

2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid (PubChem CID 155134048) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid
PubChem CID155134048
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid
SMILESO=C(O)Cn1cc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc2n1
InChIInChI=1S/C25H26ClN3O2/c26-21-9-19(25-10-15-5-16(11-25)7-17(6-15)12-25)1-3-23(21)27-20-2-4-22-18(8-20)13-29(28-22)14-24(30)31/h1-4,8-9,13,15-17,27H,5-7,10-12,14H2,(H,30,31)
InChIKeyAJGBQKYVOBDZFD-UHFFFAOYSA-N
XLogP5.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid (CID 155134048) is 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid is O=C(O)Cn1cc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc2n1.
What is the InChIKey of 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid?
The InChIKey is AJGBQKYVOBDZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c26-21-9-19(25-10-15-5-16(11-25)7-17(6-15)12-25)1-3-23(21)27-20-2-4-22-18(8-20)13-29(28-22)14-24(30)31/h1-4,8-9,13,15-17,27H,5-7,10-12,14H2,(H,30,31).
What are the key properties of 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid?
2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid has a molecular weight of 435.96 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid is sourced from PubChem (CID 155134048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).