(4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen

C31H35Cl2N3O3 — CID 158604351

About (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen

(4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen (PubChem CID 158604351) has the molecular formula C31H35Cl2N3O3 and a molecular weight of 568.55 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
• PubChem CID: 158604351
• Molecular Formula: C31H35Cl2N3O3
• Molecular Weight: 568.55 g/mol
• Exact Mass: 567.21
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
• SMILES: CC(C)NCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.[H][H]
• InChI: InChI=1S/C31H33Cl2N3O3.H2/c1-20(2)34-16-3-4-18-38-24-10-5-21(6-11-24)30-29-26(27-19-23(33)9-14-28(27)35-29)15-17-36(30)31(37)39-25-12-7-22(32)8-13-25;/h5-14,19-20,30,34-35H,3-4,15-18H2,1-2H3;1H
• InChIKey: HWALKHPGFWIRLQ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen (CID 158604351) is (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]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-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen is CC(C)NCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.[H][H].

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

The InChIKey is HWALKHPGFWIRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3.H2/c1-20(2)34-16-3-4-18-38-24-10-5-21(6-11-24)30-29-26(27-19-23(33)9-14-28(27)35-29)15-17-36(30)31(37)39-25-12-7-22(32)8-13-25;/h5-14,19-20,30,34-35H,3-4,15-18H2,1-2H3;1H.

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

(4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen has a molecular weight of 568.55 g/mol, XLogP of 8.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 158604351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).