[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium

C29H34N7O+ — CID 164553751

About [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium

[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium (PubChem CID 164553751) has the molecular formula C29H34N7O+ and a molecular weight of 496.64 g/mol. Its IUPAC name is [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium.

Molecular Properties

• Compound Name: [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium
• PubChem CID: 164553751
• Molecular Formula: C29H34N7O+
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.28
• IUPAC Name: [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium
• SMILES: Cc1cc(-c2[nH]c3cc(-c4ccc(N5CCN([N+](=O)[C@@H]6CCNC6)CC5)nc4)ccc3c2C)cc(C)n1
• InChI: InChI=1S/C29H34N7O/c1-19-14-24(15-20(2)32-19)29-21(3)26-6-4-22(16-27(26)33-29)23-5-7-28(31-17-23)34-10-12-35(13-11-34)36(37)25-8-9-30-18-25/h4-7,14-17,25,30,33H,8-13,18H2,1-3H3/q+1/t25-/m1/s1
• InChIKey: SAVMTFFRVNUQNG-RUZDIDTESA-N
• XLogP: 4.39
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium?

The IUPAC name of [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium (CID 164553751) is [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium.

What is the SMILES notation for [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium?

The canonical SMILES for [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium is Cc1cc(-c2[nH]c3cc(-c4ccc(N5CCN([N+](=O)[C@@H]6CCNC6)CC5)nc4)ccc3c2C)cc(C)n1.

What is the InChIKey of [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium?

The InChIKey is SAVMTFFRVNUQNG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34N7O/c1-19-14-24(15-20(2)32-19)29-21(3)26-6-4-22(16-27(26)33-29)23-5-7-28(31-17-23)34-10-12-35(13-11-34)36(37)25-8-9-30-18-25/h4-7,14-17,25,30,33H,8-13,18H2,1-3H3/q+1/t25-/m1/s1.

What are the key properties of [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium?

[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium has a molecular weight of 496.64 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]-oxo-[(3R)-pyrrolidin-3-yl]azanium is sourced from PubChem (CID 164553751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).