3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H34N4O2 — CID 42789656

About 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42789656) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 42789656
• Molecular Formula: C30H34N4O2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.27
• IUPAC Name: 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Cc1ccc(Cn2c3c(c(C)c2C(=O)N2CCC(n4c(=O)[nH]c5ccccc54)CC2)CCCC3)cc1
• InChI: InChI=1S/C30H34N4O2/c1-20-11-13-22(14-12-20)19-33-26-9-5-3-7-24(26)21(2)28(33)29(35)32-17-15-23(16-18-32)34-27-10-6-4-8-25(27)31-30(34)36/h4,6,8,10-14,23H,3,5,7,9,15-19H2,1-2H3,(H,31,36)
• InChIKey: YJMPKGKPJSAXHA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 63.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42789656) is 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc(Cn2c3c(c(C)c2C(=O)N2CCC(n4c(=O)[nH]c5ccccc54)CC2)CCCC3)cc1.

What is the InChIKey of 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is YJMPKGKPJSAXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-20-11-13-22(14-12-20)19-33-26-9-5-3-7-24(26)21(2)28(33)29(35)32-17-15-23(16-18-32)34-27-10-6-4-8-25(27)31-30(34)36/h4,6,8,10-14,23H,3,5,7,9,15-19H2,1-2H3,(H,31,36).

What are the key properties of 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 482.63 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42789656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).