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

C33H29Cl2N5O3 — CID 67986211

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986211) has the molecular formula C33H29Cl2N5O3 and a molecular weight of 614.53 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 67986211
• Molecular Formula: C33H29Cl2N5O3
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.16
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-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(c3ncccn3)CC2)cc1
• InChI: InChI=1S/C33H29Cl2N5O3/c34-22-4-9-25(10-5-22)43-33(41)40-19-14-27-28-20-23(35)6-11-29(28)38-30(27)31(40)21-2-7-24(8-3-21)42-26-12-17-39(18-13-26)32-36-15-1-16-37-32/h1-11,15-16,20,26,31,38H,12-14,17-19H2/t31-/m0/s1
• InChIKey: FBUFSZOQADLGRD-HKBQPEDESA-N
• XLogP: 7.46
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
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-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986211) is (4-chlorophenyl) (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-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(c3ncccn3)CC2)cc1.

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

The InChIKey is FBUFSZOQADLGRD-HKBQPEDESA-N. The full InChI is InChI=1S/C33H29Cl2N5O3/c34-22-4-9-25(10-5-22)43-33(41)40-19-14-27-28-20-23(35)6-11-29(28)38-30(27)31(40)21-2-7-24(8-3-21)42-26-12-17-39(18-13-26)32-36-15-1-16-37-32/h1-11,15-16,20,26,31,38H,12-14,17-19H2/t31-/m0/s1.

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 614.53 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 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-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).