2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde

C21H21Cl2N3O — CID 153405510

About 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde

2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde (PubChem CID 153405510) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde
• PubChem CID: 153405510
• Molecular Formula: C21H21Cl2N3O
• Molecular Weight: 402.33 g/mol
• Exact Mass: 401.11
• IUPAC Name: 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde
• SMILES: O=CCC1c2[nH]c3ccc(Cl)cc3c2CCN1CCNc1cccc(Cl)c1
• InChI: InChI=1S/C21H21Cl2N3O/c22-14-2-1-3-16(12-14)24-8-10-26-9-6-17-18-13-15(23)4-5-19(18)25-21(17)20(26)7-11-27/h1-5,11-13,20,24-25H,6-10H2
• InChIKey: ADPPHBOJABAACB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.33
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde?

The IUPAC name of 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde (CID 153405510) is 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde?

The canonical SMILES for 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde is O=CCC1c2[nH]c3ccc(Cl)cc3c2CCN1CCNc1cccc(Cl)c1.

What is the InChIKey of 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde?

The InChIKey is ADPPHBOJABAACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c22-14-2-1-3-16(12-14)24-8-10-26-9-6-17-18-13-15(23)4-5-19(18)25-21(17)20(26)7-11-27/h1-5,11-13,20,24-25H,6-10H2.

What are the key properties of 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde?

2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde has a molecular weight of 402.33 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde is sourced from PubChem (CID 153405510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).