6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane

C29H33ClN4O4 — CID 143111506

About 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane

6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane (PubChem CID 143111506) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane.

Molecular Properties

• Compound Name: 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane
• PubChem CID: 143111506
• Molecular Formula: C29H33ClN4O4
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.22
• IUPAC Name: 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane
• SMILES: COCCOC.O=CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ccncc2)cc1
• InChI: InChI=1S/C25H23ClN4O2.C4H10O2/c26-18-3-6-23-22(15-18)21-9-13-30(16-31)25(24(21)29-23)17-1-4-20(5-2-17)32-14-12-28-19-7-10-27-11-8-19;1-5-3-4-6-2/h1-8,10-11,15-16,25,29H,9,12-14H2,(H,27,28);3-4H2,1-2H3
• InChIKey: YCKKRDCVYCNXRQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane?

The IUPAC name of 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane (CID 143111506) is 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane.

What is the SMILES notation for 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane?

The canonical SMILES for 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane is COCCOC.O=CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ccncc2)cc1.

What is the InChIKey of 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane?

The InChIKey is YCKKRDCVYCNXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2.C4H10O2/c26-18-3-6-23-22(15-18)21-9-13-30(16-31)25(24(21)29-23)17-1-4-20(5-2-17)32-14-12-28-19-7-10-27-11-8-19;1-5-3-4-6-2/h1-8,10-11,15-16,25,29H,9,12-14H2,(H,27,28);3-4H2,1-2H3.

What are the key properties of 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane?

6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane has a molecular weight of 537.06 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane is sourced from PubChem (CID 143111506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).