N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine

C25H30F4N4O — CID 155032559

About N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine

N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine (PubChem CID 155032559) has the molecular formula C25H30F4N4O and a molecular weight of 478.53 g/mol. Its IUPAC name is N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine
• PubChem CID: 155032559
• Molecular Formula: C25H30F4N4O
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine
• SMILES: COc1ccc(NCCNCCCF)cc1C1c2[nH]c3ccccc3c2CCN1CC(F)(F)F
• InChI: InChI=1S/C25H30F4N4O/c1-34-22-8-7-17(31-13-12-30-11-4-10-26)15-20(22)24-23-19(9-14-33(24)16-25(27,28)29)18-5-2-3-6-21(18)32-23/h2-3,5-8,15,24,30-32H,4,9-14,16H2,1H3
• InChIKey: PIZZONQQZOABRL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 52.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine?

The IUPAC name of N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine (CID 155032559) is N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine.

What is the SMILES notation for N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine?

The canonical SMILES for N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine is COc1ccc(NCCNCCCF)cc1C1c2[nH]c3ccccc3c2CCN1CC(F)(F)F.

What is the InChIKey of N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine?

The InChIKey is PIZZONQQZOABRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4O/c1-34-22-8-7-17(31-13-12-30-11-4-10-26)15-20(22)24-23-19(9-14-33(24)16-25(27,28)29)18-5-2-3-6-21(18)32-23/h2-3,5-8,15,24,30-32H,4,9-14,16H2,1H3.

What are the key properties of N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine?

N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine has a molecular weight of 478.53 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 155032559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).