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

C28H29N7O3 — CID 135355683

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

[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 135355683) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 135355683
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: Cn1cc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](NC(=O)O)C5)ccc4n3C)cc3ccccc32)cn1
• InChI: InChI=1S/C28H29N7O3/c1-32-15-18(14-29-32)16-35-23-8-4-3-6-19(23)13-25(35)26-31-22-12-20(9-10-24(22)33(26)2)27(36)34-11-5-7-21(17-34)30-28(37)38/h3-4,6,8-10,12-15,21,30H,5,7,11,16-17H2,1-2H3,(H,37,38)/t21-/m1/s1
• InChIKey: DOQGEQGZOSMRGE-OAQYLSRUSA-N
• XLogP: 3.85
• TPSA: 110.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 135355683) is [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

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

The canonical SMILES for [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is Cn1cc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](NC(=O)O)C5)ccc4n3C)cc3ccccc32)cn1.

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

The InChIKey is DOQGEQGZOSMRGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-32-15-18(14-29-32)16-35-23-8-4-3-6-19(23)13-25(35)26-31-22-12-20(9-10-24(22)33(26)2)27(36)34-11-5-7-21(17-34)30-28(37)38/h3-4,6,8-10,12-15,21,30H,5,7,11,16-17H2,1-2H3,(H,37,38)/t21-/m1/s1.

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

[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 511.59 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135355683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).