N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid

C32H46N2O8S — CID 158984324

About N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid

N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid (PubChem CID 158984324) has the molecular formula C32H46N2O8S and a molecular weight of 618.79 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid.

Molecular Properties

• Compound Name: N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
• PubChem CID: 158984324
• Molecular Formula: C32H46N2O8S
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.30
• IUPAC Name: N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
• SMILES: CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)c3cc(OC)ccc3n2C)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C30H44N2O4S.C2H2O4/c1-7-9-18-32(19-10-8-2)20-11-21-36-24-12-15-26(16-13-24)37(33,34)30-29(23(3)4)27-22-25(35-6)14-17-28(27)31(30)5;3-1(4)2(5)6/h12-17,22-23H,7-11,18-21H2,1-6H3;(H,3,4)(H,5,6)
• InChIKey: JPJPSDYXXIAXCM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 135.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?

The IUPAC name of N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid (CID 158984324) is N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid.

What is the SMILES notation for N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?

The canonical SMILES for N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)c3cc(OC)ccc3n2C)cc1.O=C(O)C(=O)O.

What is the InChIKey of N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?

The InChIKey is JPJPSDYXXIAXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4S.C2H2O4/c1-7-9-18-32(19-10-8-2)20-11-21-36-24-12-15-26(16-13-24)37(33,34)30-29(23(3)4)27-22-25(35-6)14-17-28(27)31(30)5;3-1(4)2(5)6/h12-17,22-23H,7-11,18-21H2,1-6H3;(H,3,4)(H,5,6).

What are the key properties of N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?

N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid has a molecular weight of 618.79 g/mol, XLogP of 5.97, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 158984324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).