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

C25H24N4O — CID 59688697

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

[3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 59688697) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is [3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

• Compound Name: [3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
• PubChem CID: 59688697
• Molecular Formula: C25H24N4O
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.20
• IUPAC Name: [3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
• SMILES: CC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(N)c2)c2ccccc2N1
• InChI: InChI=1S/C25H24N4O/c1-16-11-13-29(24-5-3-2-4-23(24)28-16)25(30)19-6-8-20(21(26)15-19)17-7-9-22-18(14-17)10-12-27-22/h2-10,12,14-16,27-28H,11,13,26H2,1H3
• InChIKey: ZLCPYANDFVAWDS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 74.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 59688697) is [3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

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

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

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

The InChIKey is ZLCPYANDFVAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-16-11-13-29(24-5-3-2-4-23(24)28-16)25(30)19-6-8-20(21(26)15-19)17-7-9-22-18(14-17)10-12-27-22/h2-10,12,14-16,27-28H,11,13,26H2,1H3.

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

[3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 5.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 59688697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).