N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide

C33H36N6O — CID 59555817

About N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide

N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide (PubChem CID 59555817) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide
• PubChem CID: 59555817
• Molecular Formula: C33H36N6O
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide
• SMILES: CN(C)CCN(Cc1ccccc1)C(=O)C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
• InChI: InChI=1S/C33H36N6O/c1-38(2)20-21-39(24-25-8-4-3-5-9-25)33(40)32(22-26-23-35-31-11-7-6-10-30(26)31)37-28-14-12-27(13-15-28)36-29-16-18-34-19-17-29/h3-19,23,32,35,37H,20-22,24H2,1-2H3,(H,34,36)
• InChIKey: GNGOPPXEXLXIFJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 76.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide?

The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide (CID 59555817) is N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide.

What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide?

The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide is CN(C)CCN(Cc1ccccc1)C(=O)C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1.

What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide?

The InChIKey is GNGOPPXEXLXIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O/c1-38(2)20-21-39(24-25-8-4-3-5-9-25)33(40)32(22-26-23-35-31-11-7-6-10-30(26)31)37-28-14-12-27(13-15-28)36-29-16-18-34-19-17-29/h3-19,23,32,35,37H,20-22,24H2,1-2H3,(H,34,36).

What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide?

N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide has a molecular weight of 532.69 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide is sourced from PubChem (CID 59555817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).