[4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone

C36H45N5O2 — CID 59688674

About [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone

[4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (PubChem CID 59688674) has the molecular formula C36H45N5O2 and a molecular weight of 579.79 g/mol. Its IUPAC name is [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
• PubChem CID: 59688674
• Molecular Formula: C36H45N5O2
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.36
• IUPAC Name: [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
• SMILES: CC(C)CN1CCN(CCCOc2cc(C(=O)N3CC[C@H](C)Nc4ccccc43)ccc2-c2ccc3[nH]ccc3c2)CC1
• InChI: InChI=1S/C36H45N5O2/c1-26(2)25-40-20-18-39(19-21-40)16-6-22-43-35-24-30(9-11-31(35)28-10-12-32-29(23-28)13-15-37-32)36(42)41-17-14-27(3)38-33-7-4-5-8-34(33)41/h4-5,7-13,15,23-24,26-27,37-38H,6,14,16-22,25H2,1-3H3/t27-/m0/s1
• InChIKey: IKZPLUZQEHZSBM-MHZLTWQESA-N
• XLogP: 6.73
• TPSA: 63.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?

The IUPAC name of [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (CID 59688674) is [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone.

What is the SMILES notation for [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?

The canonical SMILES for [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is CC(C)CN1CCN(CCCOc2cc(C(=O)N3CC[C@H](C)Nc4ccccc43)ccc2-c2ccc3[nH]ccc3c2)CC1.

What is the InChIKey of [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?

The InChIKey is IKZPLUZQEHZSBM-MHZLTWQESA-N. The full InChI is InChI=1S/C36H45N5O2/c1-26(2)25-40-20-18-39(19-21-40)16-6-22-43-35-24-30(9-11-31(35)28-10-12-32-29(23-28)13-15-37-32)36(42)41-17-14-27(3)38-33-7-4-5-8-34(33)41/h4-5,7-13,15,23-24,26-27,37-38H,6,14,16-22,25H2,1-3H3/t27-/m0/s1.

What are the key properties of [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?

[4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone has a molecular weight of 579.79 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is sourced from PubChem (CID 59688674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).