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

C30H31Cl2N3O6S — CID 67986185

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986185) has the molecular formula C30H31Cl2N3O6S and a molecular weight of 632.57 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 67986185
• Molecular Formula: C30H31Cl2N3O6S
• Molecular Weight: 632.57 g/mol
• Exact Mass: 631.13
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCS(=O)(=O)NCC(O)CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H31Cl2N3O6S/c1-2-42(38,39)33-18-22(36)14-16-40-23-8-3-19(4-9-23)29-28-25(26-17-21(32)7-12-27(26)34-28)13-15-35(29)30(37)41-24-10-5-20(31)6-11-24/h3-12,17,22,29,33-34,36H,2,13-16,18H2,1H3/t22?,29-/m0/s1
• InChIKey: SIJPZJNAJYIAKC-JKDDQTOVSA-N
• XLogP: 5.69
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	5.69
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-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986185) is (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethylsulfonylamino)-3-hydroxybutoxy]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-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCS(=O)(=O)NCC(O)CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

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

The InChIKey is SIJPZJNAJYIAKC-JKDDQTOVSA-N. The full InChI is InChI=1S/C30H31Cl2N3O6S/c1-2-42(38,39)33-18-22(36)14-16-40-23-8-3-19(4-9-23)29-28-25(26-17-21(32)7-12-27(26)34-28)13-15-35(29)30(37)41-24-10-5-20(31)6-11-24/h3-12,17,22,29,33-34,36H,2,13-16,18H2,1H3/t22?,29-/m0/s1.

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 632.57 g/mol, XLogP of 5.69, 10 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-[4-(ethylsulfonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).