(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid

C25H24ClN3O2 — CID 46914737

About (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid

(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid (PubChem CID 46914737) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid.

Molecular Properties

• Compound Name: (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid
• PubChem CID: 46914737
• Molecular Formula: C25H24ClN3O2
• Molecular Weight: 433.94 g/mol
• Exact Mass: 433.16
• IUPAC Name: (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid
• SMILES: C[C@]12CCc3cc(C(=O)O)ccc3C1=NN(c1ccc(C#N)c(Cl)c1)[C@H]2C1CCCC1
• InChI: InChI=1S/C25H24ClN3O2/c1-25-11-10-16-12-17(24(30)31)7-9-20(16)22(25)28-29(23(25)15-4-2-3-5-15)19-8-6-18(14-27)21(26)13-19/h6-9,12-13,15,23H,2-5,10-11H2,1H3,(H,30,31)/t23-,25-/m0/s1
• InChIKey: PPFCSJSDICUJFB-ZCYQVOJMSA-N
• XLogP: 5.65
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.94
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid?

The IUPAC name of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid (CID 46914737) is (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid.

What is the SMILES notation for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid?

The canonical SMILES for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid is C[C@]12CCc3cc(C(=O)O)ccc3C1=NN(c1ccc(C#N)c(Cl)c1)[C@H]2C1CCCC1.

What is the InChIKey of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid?

The InChIKey is PPFCSJSDICUJFB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-25-11-10-16-12-17(24(30)31)7-9-20(16)22(25)28-29(23(25)15-4-2-3-5-15)19-8-6-18(14-27)21(26)13-19/h6-9,12-13,15,23H,2-5,10-11H2,1H3,(H,30,31)/t23-,25-/m0/s1.

What are the key properties of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid?

(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid has a molecular weight of 433.94 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-4,5-dihydro-3H-benzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 46914737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).