(5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid

C33H47N3O6 — CID 19754300

About (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid

(5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid (PubChem CID 19754300) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid.

Molecular Properties

• Compound Name: (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
• PubChem CID: 19754300
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
• SMILES: CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)n(C)c2ccc(N)cc12.O=C(O)C(=O)O
• InChI: InChI=1S/C31H45N3O2.C2H2O4/c1-5-8-12-27-28-23-25(32)15-18-29(28)33(4)30(27)31(35)24-13-16-26(17-14-24)36-22-11-21-34(19-9-6-2)20-10-7-3;3-1(4)2(5)6/h13-18,23H,5-12,19-22,32H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: WUQXFWFFMVYNOF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 135.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid?

The IUPAC name of (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid (CID 19754300) is (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid.

What is the SMILES notation for (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid?

The canonical SMILES for (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid is CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)n(C)c2ccc(N)cc12.O=C(O)C(=O)O.

What is the InChIKey of (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid?

The InChIKey is WUQXFWFFMVYNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O2.C2H2O4/c1-5-8-12-27-28-23-25(32)15-18-29(28)33(4)30(27)31(35)24-13-16-26(17-14-24)36-22-11-21-34(19-9-6-2)20-10-7-3;3-1(4)2(5)6/h13-18,23H,5-12,19-22,32H2,1-4H3;(H,3,4)(H,5,6).

What are the key properties of (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid?

(5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid has a molecular weight of 581.75 g/mol, XLogP of 6.16, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid is sourced from PubChem (CID 19754300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).