(4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H26Cl2N4O3S — CID 67986171

About (4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986171) has the molecular formula C30H26Cl2N4O3S and a molecular weight of 593.54 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 67986171
• Molecular Formula: C30H26Cl2N4O3S
• Molecular Weight: 593.54 g/mol
• Exact Mass: 592.11
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: [H]/N=c1\sc(C)cn1CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H26Cl2N4O3S/c1-18-17-35(29(33)40-18)14-15-38-22-7-2-19(3-8-22)28-27-24(25-16-21(32)6-11-26(25)34-27)12-13-36(28)30(37)39-23-9-4-20(31)5-10-23/h2-11,16-17,28,33-34H,12-15H2,1H3/b33-29-/t28-/m0/s1
• InChIKey: WCCRURHWFMBRPQ-IZZGCQQOSA-N
• XLogP: 7.35
• TPSA: 83.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
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-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986171) is (4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]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-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is [H]/N=c1\sc(C)cn1CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

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

The InChIKey is WCCRURHWFMBRPQ-IZZGCQQOSA-N. The full InChI is InChI=1S/C30H26Cl2N4O3S/c1-18-17-35(29(33)40-18)14-15-38-22-7-2-19(3-8-22)28-27-24(25-16-21(32)6-11-26(25)34-27)12-13-36(28)30(37)39-23-9-4-20(31)5-10-23/h2-11,16-17,28,33-34H,12-15H2,1H3/b33-29-/t28-/m0/s1.

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 593.54 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-[2-(2-imino-5-methyl-1,3-thiazol-3-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).