propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C26H27ClN2O4 — CID 22417724

About propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 22417724) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 22417724
• Molecular Formula: C26H27ClN2O4
• Molecular Weight: 466.97 g/mol
• Exact Mass: 466.17
• IUPAC Name: propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
• SMILES: CCOC(OC)c1c(C(=O)OC(C)C)ncc2[nH]c3cccc(Cc4ccccc4Cl)c3c12
• InChI: InChI=1S/C26H27ClN2O4/c1-5-32-26(31-4)23-22-20(14-28-24(23)25(30)33-15(2)3)29-19-12-8-10-17(21(19)22)13-16-9-6-7-11-18(16)27/h6-12,14-15,26,29H,5,13H2,1-4H3
• InChIKey: UFYGFKHFWLHYQC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.97
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 22417724) is propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(OC)c1c(C(=O)OC(C)C)ncc2[nH]c3cccc(Cc4ccccc4Cl)c3c12.

What is the InChIKey of propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is UFYGFKHFWLHYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-5-32-26(31-4)23-22-20(14-28-24(23)25(30)33-15(2)3)29-19-12-8-10-17(21(19)22)13-16-9-6-7-11-18(16)27/h6-12,14-15,26,29H,5,13H2,1-4H3.

What are the key properties of propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?

propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 466.97 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 22417724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).