3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C33H37N5O3 — CID 67178673

About 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67178673) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67178673
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: Cn1c(CN(CCCC2CN(C(=O)O)CCC2n2c(=O)[nH]c3ccccc32)Cc2ccccc2)cc2ccccc21
• InChI: InChI=1S/C33H37N5O3/c1-35-27(20-25-12-5-7-15-29(25)35)23-36(21-24-10-3-2-4-11-24)18-9-13-26-22-37(33(40)41)19-17-30(26)38-31-16-8-6-14-28(31)34-32(38)39/h2-8,10-12,14-16,20,26,30H,9,13,17-19,21-23H2,1H3,(H,34,39)(H,40,41)
• InChIKey: IJJLWTZUWLEGIO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 86.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

The IUPAC name of 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67178673) is 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

The canonical SMILES for 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is Cn1c(CN(CCCC2CN(C(=O)O)CCC2n2c(=O)[nH]c3ccccc32)Cc2ccccc2)cc2ccccc21.

What is the InChIKey of 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

The InChIKey is IJJLWTZUWLEGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-35-27(20-25-12-5-7-15-29(25)35)23-36(21-24-10-3-2-4-11-24)18-9-13-26-22-37(33(40)41)19-17-30(26)38-31-16-8-6-14-28(31)34-32(38)39/h2-8,10-12,14-16,20,26,30H,9,13,17-19,21-23H2,1H3,(H,34,39)(H,40,41).

What are the key properties of 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[benzyl-[(1-methylindol-2-yl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67178673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).