(4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C29H26ClFN6O3 — CID 90702082

About (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 90702082) has the molecular formula C29H26ClFN6O3 and a molecular weight of 561.02 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 90702082
• Molecular Formula: C29H26ClFN6O3
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.17
• IUPAC Name: (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1=CC=C(OCCNc2ncncn2)CC1
• InChI: InChI=1S/C29H26ClFN6O3/c30-19-3-10-25-24(15-19)23-11-13-37(29(38)40-22-8-4-20(31)5-9-22)27(26(23)36-25)18-1-6-21(7-2-18)39-14-12-33-28-34-16-32-17-35-28/h1,3-6,8-10,15-17,27,36H,2,7,11-14H2,(H,32,33,34,35)
• InChIKey: MAIBKJYVXKBGKE-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 90702082) is (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1=CC=C(OCCNc2ncncn2)CC1.

What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is MAIBKJYVXKBGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O3/c30-19-3-10-25-24(15-19)23-11-13-37(29(38)40-22-8-4-20(31)5-9-22)27(26(23)36-25)18-1-6-21(7-2-18)39-14-12-33-28-34-16-32-17-35-28/h1,3-6,8-10,15-17,27,36H,2,7,11-14H2,(H,32,33,34,35).

What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 561.02 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 90702082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).