(4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C36H38ClIN4O6 — CID 88995016

About (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88995016) has the molecular formula C36H38ClIN4O6 and a molecular weight of 785.08 g/mol. Its IUPAC name is (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 88995016
• Molecular Formula: C36H38ClIN4O6
• Molecular Weight: 785.08 g/mol
• Exact Mass: 784.15
• IUPAC Name: (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(OCCN1CCOCC1)N1CCC(Oc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(I)cc3)cc2)CC1
• InChI: InChI=1S/C36H38ClIN4O6/c37-25-3-10-32-31(23-25)30-13-16-42(36(44)48-28-8-4-26(38)5-9-28)34(33(30)39-32)24-1-6-27(7-2-24)47-29-11-14-41(15-12-29)35(43)46-22-19-40-17-20-45-21-18-40/h1-10,23,29,34,39H,11-22H2/t34-/m0/s1
• InChIKey: VIZRZKJRGAUPSM-UMSFTDKQSA-N
• XLogP: 6.88
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.08
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 88995016) is (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(OCCN1CCOCC1)N1CCC(Oc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(I)cc3)cc2)CC1.

What is the InChIKey of (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is VIZRZKJRGAUPSM-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H38ClIN4O6/c37-25-3-10-32-31(23-25)30-13-16-42(36(44)48-28-8-4-26(38)5-9-28)34(33(30)39-32)24-1-6-27(7-2-24)47-29-11-14-41(15-12-29)35(43)46-22-19-40-17-20-45-21-18-40/h1-10,23,29,34,39H,11-22H2/t34-/m0/s1.

What are the key properties of (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 785.08 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88995016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).