3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H24N2O4 — CID 157022173

About 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 157022173) has the molecular formula C27H24N2O4 and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 157022173
• Molecular Formula: C27H24N2O4
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.18
• IUPAC Name: 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: [2H]C(c1cc2ccccc2o1)n1ccc2cccc(C(=O)NC3(C45CC(C(=O)O)(C4)C5)CC3)c21
• InChI: InChI=1S/C27H24N2O4/c30-23(28-27(9-10-27)26-14-25(15-26,16-26)24(31)32)20-6-3-5-17-8-11-29(22(17)20)13-19-12-18-4-1-2-7-21(18)33-19/h1-8,11-12H,9-10,13-16H2,(H,28,30)(H,31,32)/i13D
• InChIKey: VXNXZITXYGATRA-YSOHJTORSA-N
• XLogP: 4.95
• TPSA: 84.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 157022173) is 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is [2H]C(c1cc2ccccc2o1)n1ccc2cccc(C(=O)NC3(C45CC(C(=O)O)(C4)C5)CC3)c21.

What is the InChIKey of 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is VXNXZITXYGATRA-YSOHJTORSA-N. The full InChI is InChI=1S/C27H24N2O4/c30-23(28-27(9-10-27)26-14-25(15-26,16-26)24(31)32)20-6-3-5-17-8-11-29(22(17)20)13-19-12-18-4-1-2-7-21(18)33-19/h1-8,11-12H,9-10,13-16H2,(H,28,30)(H,31,32)/i13D.

What are the key properties of 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 157022173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).