[(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate

C31H40N3O5P — CID 166502236

About [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate

[(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate (PubChem CID 166502236) has the molecular formula C31H40N3O5P and a molecular weight of 565.65 g/mol. Its IUPAC name is [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate.

Molecular Properties

• Compound Name: [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate
• PubChem CID: 166502236
• Molecular Formula: C31H40N3O5P
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.27
• IUPAC Name: [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate
• SMILES: COC[C@@H](COP(C)(=O)[O-])NC(=O)c1ccc2c(c1)C(C)(C)/C(=C/C=C/C1=[N+](C)c3ccccc3C1(C)C)N2C
• InChI: InChI=1S/C31H40N3O5P/c1-30(2)23-12-9-10-13-25(23)33(5)27(30)14-11-15-28-31(3,4)24-18-21(16-17-26(24)34(28)6)29(35)32-22(19-38-7)20-39-40(8,36)37/h9-18,22H,19-20H2,1-8H3,(H-,32,35,36,37)/t22-/m0/s1
• InChIKey: YFLXTEQNPKETLN-QFIPXVFZSA-N
• XLogP: 4.50
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate?

The IUPAC name of [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate (CID 166502236) is [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate.

What is the SMILES notation for [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate?

The canonical SMILES for [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate is COC[C@@H](COP(C)(=O)[O-])NC(=O)c1ccc2c(c1)C(C)(C)/C(=C/C=C/C1=[N+](C)c3ccccc3C1(C)C)N2C.

What is the InChIKey of [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate?

The InChIKey is YFLXTEQNPKETLN-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40N3O5P/c1-30(2)23-12-9-10-13-25(23)33(5)27(30)14-11-15-28-31(3,4)24-18-21(16-17-26(24)34(28)6)29(35)32-22(19-38-7)20-39-40(8,36)37/h9-18,22H,19-20H2,1-8H3,(H-,32,35,36,37)/t22-/m0/s1.

What are the key properties of [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate?

[(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate has a molecular weight of 565.65 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methoxy-2-[[(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carbonyl]amino]propoxy]-methylphosphinate is sourced from PubChem (CID 166502236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).