(4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C28H26Cl2N2O4 — CID 88994979

About (4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88994979) has the molecular formula C28H26Cl2N2O4 and a molecular weight of 525.43 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 88994979
• Molecular Formula: C28H26Cl2N2O4
• Molecular Weight: 525.43 g/mol
• Exact Mass: 524.13
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(CC[C@H](O)CO)cc1
• InChI: InChI=1S/C28H26Cl2N2O4/c29-19-6-10-22(11-7-19)36-28(35)32-14-13-23-24-15-20(30)8-12-25(24)31-26(23)27(32)18-4-1-17(2-5-18)3-9-21(34)16-33/h1-2,4-8,10-12,15,21,27,31,33-34H,3,9,13-14,16H2/t21-,27-/m0/s1
• InChIKey: UXVVHCJSXJNYGA-IDISGSTGSA-N
• XLogP: 5.91
• TPSA: 85.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 88994979) is (4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(CC[C@H](O)CO)cc1.

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

The InChIKey is UXVVHCJSXJNYGA-IDISGSTGSA-N. The full InChI is InChI=1S/C28H26Cl2N2O4/c29-19-6-10-22(11-7-19)36-28(35)32-14-13-23-24-15-20(30)8-12-25(24)31-26(23)27(32)18-4-1-17(2-5-18)3-9-21(34)16-33/h1-2,4-8,10-12,15,21,27,31,33-34H,3,9,13-14,16H2/t21-,27-/m0/s1.

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 525.43 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88994979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).