[4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C34H37ClIN3O5 — CID 88994908

About [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

[4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88994908) has the molecular formula C34H37ClIN3O5 and a molecular weight of 730.04 g/mol. Its IUPAC name is [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 88994908
• Molecular Formula: C34H37ClIN3O5
• Molecular Weight: 730.04 g/mol
• Exact Mass: 729.15
• IUPAC Name: [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(I)c1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C34H37ClIN3O5/c1-22(36)23-2-9-28(10-3-23)44-34(41)39-14-12-29-30-20-25(35)6-11-31(30)37-32(29)33(39)24-4-7-27(8-5-24)43-17-13-26(40)21-38-15-18-42-19-16-38/h2-11,20,22,26,33,37,40H,12-19,21H2,1H3/t22?,26?,33-/m0/s1
• InChIKey: ATPOEZYMFRMDLQ-XKGPBUNQSA-N
• XLogP: 6.93
• TPSA: 87.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.04
LogP ≤ 5	6.93
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 88994908) is [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(I)c1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)CN3CCOCC3)cc2)cc1.

What is the InChIKey of [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ATPOEZYMFRMDLQ-XKGPBUNQSA-N. The full InChI is InChI=1S/C34H37ClIN3O5/c1-22(36)23-2-9-28(10-3-23)44-34(41)39-14-12-29-30-20-25(35)6-11-31(30)37-32(29)33(39)24-4-7-27(8-5-24)43-17-13-26(40)21-38-15-18-42-19-16-38/h2-11,20,22,26,33,37,40H,12-19,21H2,1H3/t22?,26?,33-/m0/s1.

What are the key properties of [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

[4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 730.04 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-iodoethyl)phenyl] (1S)-6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88994908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).