(4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C33H32Cl2N4O3 — CID 91466404

About (4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 91466404) has the molecular formula C33H32Cl2N4O3 and a molecular weight of 603.55 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 91466404
• Molecular Formula: C33H32Cl2N4O3
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.19
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC1C=CN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)N=CC1
• InChI: InChI=1S/C33H32Cl2N4O3/c1-22-13-16-36-38(18-14-22)17-2-20-41-26-8-3-23(4-9-26)32-31-28(29-21-25(35)7-12-30(29)37-31)15-19-39(32)33(40)42-27-10-5-24(34)6-11-27/h3-12,14,16,18,21-22,32,37H,2,13,15,17,19-20H2,1H3
• InChIKey: RHUANLYVAIPASY-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 70.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 91466404) is (4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC1C=CN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)N=CC1.

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

The InChIKey is RHUANLYVAIPASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N4O3/c1-22-13-16-36-38(18-14-22)17-2-20-41-26-8-3-23(4-9-26)32-31-28(29-21-25(35)7-12-30(29)37-31)15-19-39(32)33(40)42-27-10-5-24(34)6-11-27/h3-12,14,16,18,21-22,32,37H,2,13,15,17,19-20H2,1H3.

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

(4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 603.55 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[3-(5-methyl-4,5-dihydrodiazepin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 91466404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).