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

C33H41N5O2 — CID 59688597

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

[3-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (PubChem CID 59688597) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is [3-[3-[2-(dimethylamino)ethyl-methylamino]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-[2-(dimethylamino)ethyl-methylamino]propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
• PubChem CID: 59688597
• Molecular Formula: C33H41N5O2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.33
• IUPAC Name: [3-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-4-(1H-indol-5-yl)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(OCCCN(C)CCN(C)C)c2)c2ccccc2N1
• InChI: InChI=1S/C33H41N5O2/c1-24-15-18-38(31-9-6-5-8-30(31)35-24)33(39)27-10-12-28(25-11-13-29-26(22-25)14-16-34-29)32(23-27)40-21-7-17-37(4)20-19-36(2)3/h5-6,8-14,16,22-24,34-35H,7,15,17-21H2,1-4H3/t24-/m0/s1
• InChIKey: WCNTZHGUQRLRHY-DEOSSOPVSA-N
• XLogP: 5.95
• TPSA: 63.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	5.95
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 [3-[3-[2-(dimethylamino)ethyl-methylamino]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-[2-(dimethylamino)ethyl-methylamino]propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (CID 59688597) is [3-[3-[2-(dimethylamino)ethyl-methylamino]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-[2-(dimethylamino)ethyl-methylamino]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-[2-(dimethylamino)ethyl-methylamino]propoxy]-4-(1H-indol-5-yl)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(OCCCN(C)CCN(C)C)c2)c2ccccc2N1.

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

The InChIKey is WCNTZHGUQRLRHY-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-24-15-18-38(31-9-6-5-8-30(31)35-24)33(39)27-10-12-28(25-11-13-29-26(22-25)14-16-34-29)32(23-27)40-21-7-17-37(4)20-19-36(2)3/h5-6,8-14,16,22-24,34-35H,7,15,17-21H2,1-4H3/t24-/m0/s1.

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

[3-[3-[2-(dimethylamino)ethyl-methylamino]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 539.72 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[2-(dimethylamino)ethyl-methylamino]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 59688597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).