[4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C32H36N4O2S — CID 59688645

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

[4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 59688645) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is [4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
• PubChem CID: 59688645
• Molecular Formula: C32H36N4O2S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.26
• IUPAC Name: [4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
• SMILES: CC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(OCCCN3CCSCC3)c2)c2ccccc2N1
• InChI: InChI=1S/C32H36N4O2S/c1-23-12-15-36(30-6-3-2-5-29(30)34-23)32(37)26-7-9-27(24-8-10-28-25(21-24)11-13-33-28)31(22-26)38-18-4-14-35-16-19-39-20-17-35/h2-3,5-11,13,21-23,33-34H,4,12,14-20H2,1H3
• InChIKey: AVCQMOUENNHRMR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	6.50
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-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?

The IUPAC name of [4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 59688645) is [4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(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-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?

The canonical SMILES for [4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is CC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(OCCCN3CCSCC3)c2)c2ccccc2N1.

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

The InChIKey is AVCQMOUENNHRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-23-12-15-36(30-6-3-2-5-29(30)34-23)32(37)26-7-9-27(24-8-10-28-25(21-24)11-13-33-28)31(22-26)38-18-4-14-35-16-19-39-20-17-35/h2-3,5-11,13,21-23,33-34H,4,12,14-20H2,1H3.

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

[4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 540.73 g/mol, XLogP of 6.50, 7 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-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 59688645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).