ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate

C27H30ClN3O2 — CID 155134181

IUPACethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21
InChIInChI=1S/C27H30ClN3O2/c1-2-33-26(32)16-31-25-6-4-22(10-20(25)15-29-31)30-24-5-3-21(11-23(24)28)27-12-17-7-18(13-27)9-19(8-17)14-27/h3-6,10-11,15,17-19,30H,2,7-9,12-14,16H2,1H3
InChIKeyBRNCJYWWICFENU-UHFFFAOYSA-N
MW464.01 g/mol
LogP6.46
Rot. Bonds6

About ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate

ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate (PubChem CID 155134181) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate
PubChem CID155134181
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Nameethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21
InChIInChI=1S/C27H30ClN3O2/c1-2-33-26(32)16-31-25-6-4-22(10-20(25)15-29-31)30-24-5-3-21(11-23(24)28)27-12-17-7-18(13-27)9-19(8-17)14-27/h3-6,10-11,15,17-19,30H,2,7-9,12-14,16H2,1H3
InChIKeyBRNCJYWWICFENU-UHFFFAOYSA-N
XLogP6.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate (CID 155134181) is ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate is CCOC(=O)Cn1ncc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21.
What is the InChIKey of ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate?
The InChIKey is BRNCJYWWICFENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-2-33-26(32)16-31-25-6-4-22(10-20(25)15-29-31)30-24-5-3-21(11-23(24)28)27-12-17-7-18(13-27)9-19(8-17)14-27/h3-6,10-11,15,17-19,30H,2,7-9,12-14,16H2,1H3.
What are the key properties of ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate?
ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate has a molecular weight of 464.01 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate is sourced from PubChem (CID 155134181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).