(4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H29Cl2N5O4 — CID 91216999

About (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 91216999) has the molecular formula C30H29Cl2N5O4 and a molecular weight of 594.50 g/mol. Its IUPAC name is (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 91216999
• Molecular Formula: C30H29Cl2N5O4
• Molecular Weight: 594.50 g/mol
• Exact Mass: 593.16
• IUPAC Name: (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1OCCC/N=C/N=C/N
• InChI: InChI=1S/C30H29Cl2N5O4/c1-39-26-10-3-19(15-27(26)40-14-2-12-34-18-35-17-33)29-28-23(24-16-21(32)6-9-25(24)36-28)11-13-37(29)30(38)41-22-7-4-20(31)5-8-22/h3-10,15-18,29,36H,2,11-14H2,1H3,(H2,33,34,35)
• InChIKey: HNSOEYJIJPUIAV-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 91216999) is (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1OCCC/N=C/N=C/N.

What is the InChIKey of (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HNSOEYJIJPUIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4/c1-39-26-10-3-19(15-27(26)40-14-2-12-34-18-35-17-33)29-28-23(24-16-21(32)6-9-25(24)36-28)11-13-37(29)30(38)41-22-7-4-20(31)5-8-22/h3-10,15-18,29,36H,2,11-14H2,1H3,(H2,33,34,35).

What are the key properties of (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 594.50 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 1-[3-[3-[(aminomethylideneamino)methylideneamino]propoxy]-4-methoxyphenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 91216999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).