N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide

C30H33ClN4O — CID 67068844

About N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide

N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 67068844) has the molecular formula C30H33ClN4O and a molecular weight of 501.07 g/mol. Its IUPAC name is N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide
• PubChem CID: 67068844
• Molecular Formula: C30H33ClN4O
• Molecular Weight: 501.07 g/mol
• Exact Mass: 500.23
• IUPAC Name: N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide
• SMILES: O=C(C=Cc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
• InChI: InChI=1S/C30H33ClN4O/c31-22-14-15-25-28(19-22)35-27-12-6-4-10-24(27)30(25)33-18-8-2-1-7-17-32-29(36)16-13-21-20-34-26-11-5-3-9-23(21)26/h3,5,9,11,13-16,19-20,34H,1-2,4,6-8,10,12,17-18H2,(H,32,36)(H,33,35)
• InChIKey: GFHYZPMZHCOIER-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.07
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide?

The IUPAC name of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide (CID 67068844) is N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide.

What is the SMILES notation for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide?

The canonical SMILES for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide is O=C(C=Cc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2.

What is the InChIKey of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide?

The InChIKey is GFHYZPMZHCOIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O/c31-22-14-15-25-28(19-22)35-27-12-6-4-10-24(27)30(25)33-18-8-2-1-7-17-32-29(36)16-13-21-20-34-26-11-5-3-9-23(21)26/h3,5,9,11,13-16,19-20,34H,1-2,4,6-8,10,12,17-18H2,(H,32,36)(H,33,35).

What are the key properties of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide?

N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 501.07 g/mol, XLogP of 7.05, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 67068844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).