4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide

C30H36N4O — CID 146274812

About 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide

4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide (PubChem CID 146274812) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
• PubChem CID: 146274812
• Molecular Formula: C30H36N4O
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.29
• IUPAC Name: 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)c(C)c4)c3c2)ccc1CCCCN(C)C
• InChI: InChI=1S/C30H36N4O/c1-20-15-23(11-10-22(20)9-7-8-14-33(3)4)25-17-27-28(19-32-29(27)31-18-25)24-12-13-26(21(2)16-24)30(35)34(5)6/h10-13,15-19H,7-9,14H2,1-6H3,(H,31,32)
• InChIKey: QVIUHNHECYUXHE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide?

The IUPAC name of 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide (CID 146274812) is 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide.

What is the SMILES notation for 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide?

The canonical SMILES for 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)c(C)c4)c3c2)ccc1CCCCN(C)C.

What is the InChIKey of 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide?

The InChIKey is QVIUHNHECYUXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O/c1-20-15-23(11-10-22(20)9-7-8-14-33(3)4)25-17-27-28(19-32-29(27)31-18-25)24-12-13-26(21(2)16-24)30(35)34(5)6/h10-13,15-19H,7-9,14H2,1-6H3,(H,31,32).

What are the key properties of 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide?

4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide has a molecular weight of 468.65 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 146274812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).