(4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C29H20Cl3N2O3- — CID 90993501

About (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 90993501) has the molecular formula C29H20Cl3N2O3- and a molecular weight of 550.85 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 90993501
• Molecular Formula: C29H20Cl3N2O3-
• Molecular Weight: 550.85 g/mol
• Exact Mass: 549.05
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Oc2c[cH-]c(Cl)c2)cc1
• InChI: InChI=1S/C29H20Cl3N2O3/c30-18-3-9-22(10-4-18)37-29(35)34-14-13-24-25-16-20(32)6-12-26(25)33-27(24)28(34)17-1-7-21(8-2-17)36-23-11-5-19(31)15-23/h1-12,15-16,28,33H,13-14H2/q-1
• InChIKey: RHECHRFDBYAHPM-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.85
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 90993501) is (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Oc2c[cH-]c(Cl)c2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is RHECHRFDBYAHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl3N2O3/c30-18-3-9-22(10-4-18)37-29(35)34-14-13-24-25-16-20(32)6-12-26(25)33-27(24)28(34)17-1-7-21(8-2-17)36-23-11-5-19(31)15-23/h1-12,15-16,28,33H,13-14H2/q-1.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 550.85 g/mol, XLogP of 8.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 90993501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).