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

C34H42N4O2 — CID 59688722

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

[3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (PubChem CID 59688722) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is [3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
• PubChem CID: 59688722
• Molecular Formula: C34H42N4O2
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.33
• IUPAC Name: [3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
• SMILES: CCCN(CCC)CCCOc1cc(C(=O)N2CC[C@H](C)Nc3ccccc32)ccc1-c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C34H42N4O2/c1-4-18-37(19-5-2)20-8-22-40-33-24-28(11-13-29(33)26-12-14-30-27(23-26)15-17-35-30)34(39)38-21-16-25(3)36-31-9-6-7-10-32(31)38/h6-7,9-15,17,23-25,35-36H,4-5,8,16,18-22H2,1-3H3/t25-/m0/s1
• InChIKey: YVQHZQLCJIRIAP-VWLOTQADSA-N
• XLogP: 7.58
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (CID 59688722) is [3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone.

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

The canonical SMILES for [3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is CCCN(CCC)CCCOc1cc(C(=O)N2CC[C@H](C)Nc3ccccc32)ccc1-c1ccc2[nH]ccc2c1.

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

The InChIKey is YVQHZQLCJIRIAP-VWLOTQADSA-N. The full InChI is InChI=1S/C34H42N4O2/c1-4-18-37(19-5-2)20-8-22-40-33-24-28(11-13-29(33)26-12-14-30-27(23-26)15-17-35-30)34(39)38-21-16-25(3)36-31-9-6-7-10-32(31)38/h6-7,9-15,17,23-25,35-36H,4-5,8,16,18-22H2,1-3H3/t25-/m0/s1.

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

[3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone has a molecular weight of 538.74 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is sourced from PubChem (CID 59688722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).