(4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen

C28H29Cl2N3O6S — CID 157302978

About (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen

(4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen (PubChem CID 157302978) has the molecular formula C28H29Cl2N3O6S and a molecular weight of 606.53 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
• PubChem CID: 157302978
• Molecular Formula: C28H29Cl2N3O6S
• Molecular Weight: 606.53 g/mol
• Exact Mass: 605.12
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
• SMILES: CS(=O)(=O)NCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.[H][H]
• InChI: InChI=1S/C28H27Cl2N3O6S.H2/c1-40(36,37)31-15-20(34)16-38-21-7-2-17(3-8-21)27-26-23(24-14-19(30)6-11-25(24)32-26)12-13-33(27)28(35)39-22-9-4-18(29)5-10-22;/h2-11,14,20,27,31-32,34H,12-13,15-16H2,1H3;1H
• InChIKey: BCCSTOMREQLUFY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	5.16
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) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen (CID 157302978) is (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen is CS(=O)(=O)NCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.[H][H].

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen?

The InChIKey is BCCSTOMREQLUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O6S.H2/c1-40(36,37)31-15-20(34)16-38-21-7-2-17(3-8-21)27-26-23(24-14-19(30)6-11-25(24)32-26)12-13-33(27)28(35)39-22-9-4-18(29)5-10-22;/h2-11,14,20,27,31-32,34H,12-13,15-16H2,1H3;1H.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen?

(4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen has a molecular weight of 606.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 157302978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).