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

C33H35Cl2N3O5 — CID 67986219

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986219) has the molecular formula C33H35Cl2N3O5 and a molecular weight of 624.57 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 67986219
• Molecular Formula: C33H35Cl2N3O5
• Molecular Weight: 624.57 g/mol
• Exact Mass: 623.20
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-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(OC2CCN(CC[C@H](O)CO)CC2)cc1
• InChI: InChI=1S/C33H35Cl2N3O5/c34-22-3-8-26(9-4-22)43-33(41)38-18-14-28-29-19-23(35)5-10-30(29)36-31(28)32(38)21-1-6-25(7-2-21)42-27-12-16-37(17-13-27)15-11-24(40)20-39/h1-10,19,24,27,32,36,39-40H,11-18,20H2/t24-,32-/m0/s1
• InChIKey: YCXVPIRXUUNMAF-BNHRFMORSA-N
• XLogP: 6.21
• TPSA: 98.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986219) is (4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-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(OC2CCN(CC[C@H](O)CO)CC2)cc1.

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

The InChIKey is YCXVPIRXUUNMAF-BNHRFMORSA-N. The full InChI is InChI=1S/C33H35Cl2N3O5/c34-22-3-8-26(9-4-22)43-33(41)38-18-14-28-29-19-23(35)5-10-30(29)36-31(28)32(38)21-1-6-25(7-2-21)42-27-12-16-37(17-13-27)15-11-24(40)20-39/h1-10,19,24,27,32,36,39-40H,11-18,20H2/t24-,32-/m0/s1.

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 624.57 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).