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

C33H38N4O3 — CID 59688733

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

[4-(1H-indol-5-yl)-3-(4-morpholin-4-ylbutoxy)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (PubChem CID 59688733) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is [4-(1H-indol-5-yl)-3-(4-morpholin-4-ylbutoxy)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-(4-morpholin-4-ylbutoxy)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
• PubChem CID: 59688733
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: [4-(1H-indol-5-yl)-3-(4-morpholin-4-ylbutoxy)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
• SMILES: C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(OCCCCN3CCOCC3)c2)c2ccccc2N1
• InChI: InChI=1S/C33H38N4O3/c1-24-13-16-37(31-7-3-2-6-30(31)35-24)33(38)27-8-10-28(25-9-11-29-26(22-25)12-14-34-29)32(23-27)40-19-5-4-15-36-17-20-39-21-18-36/h2-3,6-12,14,22-24,34-35H,4-5,13,15-21H2,1H3/t24-/m0/s1
• InChIKey: UEQKXEIPGQVIPK-DEOSSOPVSA-N
• XLogP: 6.18
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	6.18
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-(4-morpholin-4-ylbutoxy)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-(4-morpholin-4-ylbutoxy)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (CID 59688733) is [4-(1H-indol-5-yl)-3-(4-morpholin-4-ylbutoxy)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-(4-morpholin-4-ylbutoxy)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-(4-morpholin-4-ylbutoxy)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(OCCCCN3CCOCC3)c2)c2ccccc2N1.

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

The InChIKey is UEQKXEIPGQVIPK-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-24-13-16-37(31-7-3-2-6-30(31)35-24)33(38)27-8-10-28(25-9-11-29-26(22-25)12-14-34-29)32(23-27)40-19-5-4-15-36-17-20-39-21-18-36/h2-3,6-12,14,22-24,34-35H,4-5,13,15-21H2,1H3/t24-/m0/s1.

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

[4-(1H-indol-5-yl)-3-(4-morpholin-4-ylbutoxy)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone has a molecular weight of 538.69 g/mol, XLogP of 6.18, 8 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-(4-morpholin-4-ylbutoxy)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is sourced from PubChem (CID 59688733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).