2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid

C19H26NO7P — CID 66725315

IUPAC2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid
SMILESCC1=Nc2ccccc2C1(C)C(CCCCC(C(=O)O)C(=O)O)CP(=O)(O)O
InChIInChI=1S/C19H26NO7P/c1-12-19(2,15-9-5-6-10-16(15)20-12)13(11-28(25,26)27)7-3-4-8-14(17(21)22)18(23)24/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3,(H,21,22)(H,23,24)(H2,25,26,27)
InChIKeyRWXMCIRAMKHROO-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.19
Rot. Bonds10

About 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid

2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid (PubChem CID 66725315) has the molecular formula C19H26NO7P and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid.

Molecular Properties

Compound Name2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid
PubChem CID66725315
Molecular FormulaC19H26NO7P
Molecular Weight411.39 g/mol
Exact Mass411.14
IUPAC Name2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid
SMILESCC1=Nc2ccccc2C1(C)C(CCCCC(C(=O)O)C(=O)O)CP(=O)(O)O
InChIInChI=1S/C19H26NO7P/c1-12-19(2,15-9-5-6-10-16(15)20-12)13(11-28(25,26)27)7-3-4-8-14(17(21)22)18(23)24/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3,(H,21,22)(H,23,24)(H2,25,26,27)
InChIKeyRWXMCIRAMKHROO-UHFFFAOYSA-N
XLogP3.19
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid?
The IUPAC name of 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid (CID 66725315) is 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid.
What is the SMILES notation for 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid?
The canonical SMILES for 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid is CC1=Nc2ccccc2C1(C)C(CCCCC(C(=O)O)C(=O)O)CP(=O)(O)O.
What is the InChIKey of 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid?
The InChIKey is RWXMCIRAMKHROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO7P/c1-12-19(2,15-9-5-6-10-16(15)20-12)13(11-28(25,26)27)7-3-4-8-14(17(21)22)18(23)24/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3,(H,21,22)(H,23,24)(H2,25,26,27).
What are the key properties of 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid?
2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid has a molecular weight of 411.39 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid is sourced from PubChem (CID 66725315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).