2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide

C28H35ClN4O4 — CID 91071338

About 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide

2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 91071338) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 91071338
• Molecular Formula: C28H35ClN4O4
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CCOCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(=O)NCCN2CCOCC2)cc1
• InChI: InChI=1S/C28H35ClN4O4/c1-2-35-19-33-11-9-23-24-17-21(29)5-8-25(24)31-27(23)28(33)20-3-6-22(7-4-20)37-18-26(34)30-10-12-32-13-15-36-16-14-32/h3-8,17,28,31H,2,9-16,18-19H2,1H3,(H,30,34)
• InChIKey: SUALQLBSPWWEOL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide (CID 91071338) is 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide is CCOCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(=O)NCCN2CCOCC2)cc1.

What is the InChIKey of 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is SUALQLBSPWWEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-2-35-19-33-11-9-23-24-17-21(29)5-8-25(24)31-27(23)28(33)20-3-6-22(7-4-20)37-18-26(34)30-10-12-32-13-15-36-16-14-32/h3-8,17,28,31H,2,9-16,18-19H2,1H3,(H,30,34).

What are the key properties of 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide?

2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 527.07 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 91071338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).