(4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C29H23Cl2N3O5S2 — CID 75299416

About (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 75299416) has the molecular formula C29H23Cl2N3O5S2 and a molecular weight of 628.56 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 75299416
• Molecular Formula: C29H23Cl2N3O5S2
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.05
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CS(=O)(=O)Cc1cnc(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)s1
• InChI: InChI=1S/C29H23Cl2N3O5S2/c1-41(36,37)16-22-15-32-28(40-22)38-20-7-2-17(3-8-20)27-26-23(24-14-19(31)6-11-25(24)33-26)12-13-34(27)29(35)39-21-9-4-18(30)5-10-21/h2-11,14-15,27,33H,12-13,16H2,1H3
• InChIKey: IIKQGRWBQXQGJP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 75299416) is (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CS(=O)(=O)Cc1cnc(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)s1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is IIKQGRWBQXQGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O5S2/c1-41(36,37)16-22-15-32-28(40-22)38-20-7-2-17(3-8-20)27-26-23(24-14-19(31)6-11-25(24)33-26)12-13-34(27)29(35)39-21-9-4-18(30)5-10-21/h2-11,14-15,27,33H,12-13,16H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 628.56 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 75299416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).