3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid

C27H42F3N2O8PS — CID 58703930

About 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid

3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid (PubChem CID 58703930) has the molecular formula C27H42F3N2O8PS and a molecular weight of 642.67 g/mol. Its IUPAC name is 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 58703930
• Molecular Formula: C27H42F3N2O8PS
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.24
• IUPAC Name: 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid
• SMILES: C=C1N(CCCS(=O)(=O)O)c2ccc(P(=O)(OCCCCCCOC)OCCCCNC(=O)C(F)(F)F)cc2C1(C)C
• InChI: InChI=1S/C27H42F3N2O8PS/c1-21-26(2,3)23-20-22(12-13-24(23)32(21)15-11-19-42(35,36)37)41(34,39-17-9-6-5-8-16-38-4)40-18-10-7-14-31-25(33)27(28,29)30/h12-13,20H,1,5-11,14-19H2,2-4H3,(H,31,33)(H,35,36,37)
• InChIKey: CIDHMRDUOCQJGI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	5.09
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid (CID 58703930) is 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid is C=C1N(CCCS(=O)(=O)O)c2ccc(P(=O)(OCCCCCCOC)OCCCCNC(=O)C(F)(F)F)cc2C1(C)C.

What is the InChIKey of 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid?

The InChIKey is CIDHMRDUOCQJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F3N2O8PS/c1-21-26(2,3)23-20-22(12-13-24(23)32(21)15-11-19-42(35,36)37)41(34,39-17-9-6-5-8-16-38-4)40-18-10-7-14-31-25(33)27(28,29)30/h12-13,20H,1,5-11,14-19H2,2-4H3,(H,31,33)(H,35,36,37).

What are the key properties of 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid?

3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid has a molecular weight of 642.67 g/mol, XLogP of 5.09, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58703930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).