2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C30H28ClN3O3 — CID 139578495

About 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578495) has the molecular formula C30H28ClN3O3 and a molecular weight of 518.05 g/mol. Its IUPAC name is 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 139578495
• Molecular Formula: C30H28ClN3O3
• Molecular Weight: 518.05 g/mol
• Exact Mass: 517.21
• IUPAC Name: 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: [2H]C([2H])([2H])C([2H])(c1ccc(-c2ccccc2)cc1)n1ncc2c(Cl)ccc(C(=O)NC3CC4(C3)CC(C(=O)O)C4)c21
• InChI: InChI=1S/C30H28ClN3O3/c1-18(19-7-9-21(10-8-19)20-5-3-2-4-6-20)34-27-24(11-12-26(31)25(27)17-32-34)28(35)33-23-15-30(16-23)13-22(14-30)29(36)37/h2-12,17-18,22-23H,13-16H2,1H3,(H,33,35)(H,36,37)/i1D3,18D
• InChIKey: KCKLIBLIXRXHPY-MAOWXWBLSA-N
• XLogP: 6.34
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.05
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578495) is 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is [2H]C([2H])([2H])C([2H])(c1ccc(-c2ccccc2)cc1)n1ncc2c(Cl)ccc(C(=O)NC3CC4(C3)CC(C(=O)O)C4)c21.

What is the InChIKey of 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is KCKLIBLIXRXHPY-MAOWXWBLSA-N. The full InChI is InChI=1S/C30H28ClN3O3/c1-18(19-7-9-21(10-8-19)20-5-3-2-4-6-20)34-27-24(11-12-26(31)25(27)17-32-34)28(35)33-23-15-30(16-23)13-22(14-30)29(36)37/h2-12,17-18,22-23H,13-16H2,1H3,(H,33,35)(H,36,37)/i1D3,18D.

What are the key properties of 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 518.05 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).