(2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C29H35ClN6O2 — CID 145491945

About (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

(2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 145491945) has the molecular formula C29H35ClN6O2 and a molecular weight of 535.09 g/mol. Its IUPAC name is (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 145491945
• Molecular Formula: C29H35ClN6O2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.25
• IUPAC Name: (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CN(C)CCN1CCN(C(=O)c2cccc(Cl)c2N)CC1.COc1ccccc1-c1c[nH]c2ncccc12
• InChI: InChI=1S/C15H23ClN4O.C14H12N2O/c1-18(2)6-7-19-8-10-20(11-9-19)15(21)12-4-3-5-13(16)14(12)17;1-17-13-7-3-2-5-10(13)12-9-16-14-11(12)6-4-8-15-14/h3-5H,6-11,17H2,1-2H3;2-9H,1H3,(H,15,16)
• InChIKey: LXZKXPUNDZBFNX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 90.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 145491945) is (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is CN(C)CCN1CCN(C(=O)c2cccc(Cl)c2N)CC1.COc1ccccc1-c1c[nH]c2ncccc12.

What is the InChIKey of (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is LXZKXPUNDZBFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O.C14H12N2O/c1-18(2)6-7-19-8-10-20(11-9-19)15(21)12-4-3-5-13(16)14(12)17;1-17-13-7-3-2-5-10(13)12-9-16-14-11(12)6-4-8-15-14/h3-5H,6-11,17H2,1-2H3;2-9H,1H3,(H,15,16).

What are the key properties of (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?

(2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 535.09 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 145491945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).