(4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate

C33H37N5O3 — CID 69237590

About (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate

(4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate (PubChem CID 69237590) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate.

Molecular Properties

• Compound Name: (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate
• PubChem CID: 69237590
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate
• SMILES: CCCN1CCN(OC(=O)c2cc(C(=O)N3CC[C@H](C)Nc4ccccc43)ccc2-c2ccc3[nH]ccc3c2)CC1
• InChI: InChI=1S/C33H37N5O3/c1-3-15-36-17-19-37(20-18-36)41-33(40)28-22-26(8-10-27(28)24-9-11-29-25(21-24)12-14-34-29)32(39)38-16-13-23(2)35-30-6-4-5-7-31(30)38/h4-12,14,21-23,34-35H,3,13,15-20H2,1-2H3/t23-/m0/s1
• InChIKey: YIWJFJHUHMSNJA-QHCPKHFHSA-N
• XLogP: 5.79
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate?

The IUPAC name of (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate (CID 69237590) is (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate.

What is the SMILES notation for (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate?

The canonical SMILES for (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate is CCCN1CCN(OC(=O)c2cc(C(=O)N3CC[C@H](C)Nc4ccccc43)ccc2-c2ccc3[nH]ccc3c2)CC1.

What is the InChIKey of (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate?

The InChIKey is YIWJFJHUHMSNJA-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-3-15-36-17-19-37(20-18-36)41-33(40)28-22-26(8-10-27(28)24-9-11-29-25(21-24)12-14-34-29)32(39)38-16-13-23(2)35-30-6-4-5-7-31(30)38/h4-12,14,21-23,34-35H,3,13,15-20H2,1-2H3/t23-/m0/s1.

What are the key properties of (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate?

(4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate has a molecular weight of 551.69 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate is sourced from PubChem (CID 69237590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).