2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid

C26H30ClN3O2 — CID 155697158

IUPAC2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc4cnn(CC(=O)O)c4c3)c(Cl)c1)C2
InChIInChI=1S/C26H30ClN3O2/c1-16-7-17-9-18(8-16)13-26(2,12-17)20-4-6-23(22(27)10-20)29-21-5-3-19-14-28-30(15-25(31)32)24(19)11-21/h3-6,10-11,14,16-18,29H,7-9,12-13,15H2,1-2H3,(H,31,32)
InChIKeyDUOFXMWMRGLGJN-UHFFFAOYSA-N
MW452.00 g/mol
LogP6.62
Rot. Bonds5

About 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid

2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid (PubChem CID 155697158) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid
PubChem CID155697158
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc4cnn(CC(=O)O)c4c3)c(Cl)c1)C2
InChIInChI=1S/C26H30ClN3O2/c1-16-7-17-9-18(8-16)13-26(2,12-17)20-4-6-23(22(27)10-20)29-21-5-3-19-14-28-30(15-25(31)32)24(19)11-21/h3-6,10-11,14,16-18,29H,7-9,12-13,15H2,1-2H3,(H,31,32)
InChIKeyDUOFXMWMRGLGJN-UHFFFAOYSA-N
XLogP6.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid (CID 155697158) is 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc4cnn(CC(=O)O)c4c3)c(Cl)c1)C2.
What is the InChIKey of 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid?
The InChIKey is DUOFXMWMRGLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-16-7-17-9-18(8-16)13-26(2,12-17)20-4-6-23(22(27)10-20)29-21-5-3-19-14-28-30(15-25(31)32)24(19)11-21/h3-6,10-11,14,16-18,29H,7-9,12-13,15H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid?
2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid has a molecular weight of 452.00 g/mol, XLogP of 6.62, 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-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indazol-1-yl]acetic acid is sourced from PubChem (CID 155697158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).