2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid

C24H24ClN3O2 — CID 155134035

IUPAC2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21
InChIInChI=1S/C24H24ClN3O2/c25-20-8-17(24-10-14-5-15(11-24)7-18(24)6-14)2-4-21(20)27-19-3-1-16-12-26-28(13-23(29)30)22(16)9-19/h1-4,8-9,12,14-15,18,27H,5-7,10-11,13H2,(H,29,30)
InChIKeyLFDOUVHWHGKLEL-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.60
Rot. Bonds5

About 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid

2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid (PubChem CID 155134035) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid
PubChem CID155134035
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21
InChIInChI=1S/C24H24ClN3O2/c25-20-8-17(24-10-14-5-15(11-24)7-18(24)6-14)2-4-21(20)27-19-3-1-16-12-26-28(13-23(29)30)22(16)9-19/h1-4,8-9,12,14-15,18,27H,5-7,10-11,13H2,(H,29,30)
InChIKeyLFDOUVHWHGKLEL-UHFFFAOYSA-N
XLogP5.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[5-[4-(1-Adamantyl)-2-chloroanilino]indazol-1-yl]acetic acid
CID 155133589
Ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate
CID 155133639
2-[6-[2-Chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid
CID 155133719
Ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-2-yl]acetate
CID 155133946
Ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate
CID 155133951
2-[5-[4-(1-Adamantyl)-2-chloroanilino]indazol-2-yl]acetic acid
CID 155134048
Ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate
CID 155134181
2-[6-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid
CID 155697158
2-[6-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid
CID 155697193
Ethyl 2-[6-[4-(1-adamantyl)-2-chloroanilino]indazol-1-yl]acetate
CID 168093453
2-[6-[4-(1-Adamantyl)-2-chloroanilino]indazol-1-yl]acetic acid
CID 168093458
2-[6-[4-(1-Adamantyl)-2-chloroanilino]indol-1-yl]acetic acid
CID 168093501

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid (CID 155134035) is 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid is O=C(O)Cn1ncc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21.
What is the InChIKey of 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid?
The InChIKey is LFDOUVHWHGKLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-20-8-17(24-10-14-5-15(11-24)7-18(24)6-14)2-4-21(20)27-19-3-1-16-12-26-28(13-23(29)30)22(16)9-19/h1-4,8-9,12,14-15,18,27H,5-7,10-11,13H2,(H,29,30).
What are the key properties of 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid?
2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid has a molecular weight of 421.93 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid is sourced from PubChem (CID 155134035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).