2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium

C37H45N6O4+ — CID 59072525

About 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium

2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium (PubChem CID 59072525) has the molecular formula C37H45N6O4+ and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium
• PubChem CID: 59072525
• Molecular Formula: C37H45N6O4+
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.35
• IUPAC Name: 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium
• SMILES: CCOc1ccc2[nH]cc(C[C@@H](C)NC(=O)c3ccc4c(c3)nc(-c3ccc(OCC(=O)NCC[NH3+])cc3)n4C3CCCCC3)c2c1
• InChI: InChI=1S/C37H44N6O4/c1-3-46-30-14-15-32-31(21-30)27(22-40-32)19-24(2)41-37(45)26-11-16-34-33(20-26)42-36(43(34)28-7-5-4-6-8-28)25-9-12-29(13-10-25)47-23-35(44)39-18-17-38/h9-16,20-22,24,28,40H,3-8,17-19,23,38H2,1-2H3,(H,39,44)(H,41,45)/p+1/t24-/m1/s1
• InChIKey: IDDFHEWTGSXBER-XMMPIXPASA-O
• XLogP: 5.19
• TPSA: 137.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium?

The IUPAC name of 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium (CID 59072525) is 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium.

What is the SMILES notation for 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium?

The canonical SMILES for 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium is CCOc1ccc2[nH]cc(C[C@@H](C)NC(=O)c3ccc4c(c3)nc(-c3ccc(OCC(=O)NCC[NH3+])cc3)n4C3CCCCC3)c2c1.

What is the InChIKey of 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium?

The InChIKey is IDDFHEWTGSXBER-XMMPIXPASA-O. The full InChI is InChI=1S/C37H44N6O4/c1-3-46-30-14-15-32-31(21-30)27(22-40-32)19-24(2)41-37(45)26-11-16-34-33(20-26)42-36(43(34)28-7-5-4-6-8-28)25-9-12-29(13-10-25)47-23-35(44)39-18-17-38/h9-16,20-22,24,28,40H,3-8,17-19,23,38H2,1-2H3,(H,39,44)(H,41,45)/p+1/t24-/m1/s1.

What are the key properties of 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium?

2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium has a molecular weight of 637.80 g/mol, XLogP of 5.19, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium is sourced from PubChem (CID 59072525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).