[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C30H28IN5O3 — CID 135355666

About [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 135355666) has the molecular formula C30H28IN5O3 and a molecular weight of 633.49 g/mol. Its IUPAC name is [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 135355666
• Molecular Formula: C30H28IN5O3
• Molecular Weight: 633.49 g/mol
• Exact Mass: 633.12
• IUPAC Name: [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: Cn1c(-c2cc3ccccc3n2Cc2ccc(I)cc2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)O)C3)ccc21
• InChI: InChI=1S/C30H28IN5O3/c1-34-26-13-10-21(29(37)35-14-4-6-23(18-35)32-30(38)39)15-24(26)33-28(34)27-16-20-5-2-3-7-25(20)36(27)17-19-8-11-22(31)12-9-19/h2-3,5,7-13,15-16,23,32H,4,6,14,17-18H2,1H3,(H,38,39)/t23-/m1/s1
• InChIKey: DJIIYGPJVXUKNM-HSZRJFAPSA-N
• XLogP: 5.72
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The IUPAC name of [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 135355666) is [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is Cn1c(-c2cc3ccccc3n2Cc2ccc(I)cc2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)O)C3)ccc21.

What is the InChIKey of [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The InChIKey is DJIIYGPJVXUKNM-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H28IN5O3/c1-34-26-13-10-21(29(37)35-14-4-6-23(18-35)32-30(38)39)15-24(26)33-28(34)27-16-20-5-2-3-7-25(20)36(27)17-19-8-11-22(31)12-9-19/h2-3,5,7-13,15-16,23,32H,4,6,14,17-18H2,1H3,(H,38,39)/t23-/m1/s1.

What are the key properties of [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 633.49 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135355666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).