N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine

C29H33N5O3 — CID 53246571

About N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine

N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine (PubChem CID 53246571) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine
• PubChem CID: 53246571
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine
• SMILES: CCNCCCOc1ccc(-c2c(OCCOC)ccc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
• InChI: InChI=1S/C29H33N5O3/c1-4-30-12-5-13-36-22-8-6-20(7-9-22)28-27(37-15-14-35-3)11-10-24-29(28)23-16-25(31-18-26(23)33-24)21-17-32-34(2)19-21/h6-11,16-19,30,33H,4-5,12-15H2,1-3H3
• InChIKey: BTPXGPUYEBNWKG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine?

The IUPAC name of N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine (CID 53246571) is N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine.

What is the SMILES notation for N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine?

The canonical SMILES for N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine is CCNCCCOc1ccc(-c2c(OCCOC)ccc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.

What is the InChIKey of N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine?

The InChIKey is BTPXGPUYEBNWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-4-30-12-5-13-36-22-8-6-20(7-9-22)28-27(37-15-14-35-3)11-10-24-29(28)23-16-25(31-18-26(23)33-24)21-17-32-34(2)19-21/h6-11,16-19,30,33H,4-5,12-15H2,1-3H3.

What are the key properties of N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine?

N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine has a molecular weight of 499.62 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 53246571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).