2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid

C20H28NO7P — CID 66725364

IUPAC2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid
SMILESCC1=Nc2ccc(C)cc2C1(C)C(CCCCC(C(=O)O)C(=O)O)CP(=O)(O)O
InChIInChI=1S/C20H28NO7P/c1-12-8-9-17-16(10-12)20(3,13(2)21-17)14(11-29(26,27)28)6-4-5-7-15(18(22)23)19(24)25/h8-10,14-15H,4-7,11H2,1-3H3,(H,22,23)(H,24,25)(H2,26,27,28)
InChIKeyQNIFFMQZLGLOQT-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.50
Rot. Bonds10

About 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid

2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid (PubChem CID 66725364) has the molecular formula C20H28NO7P and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid.

Molecular Properties

Compound Name2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid
PubChem CID66725364
Molecular FormulaC20H28NO7P
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid
SMILESCC1=Nc2ccc(C)cc2C1(C)C(CCCCC(C(=O)O)C(=O)O)CP(=O)(O)O
InChIInChI=1S/C20H28NO7P/c1-12-8-9-17-16(10-12)20(3,13(2)21-17)14(11-29(26,27)28)6-4-5-7-15(18(22)23)19(24)25/h8-10,14-15H,4-7,11H2,1-3H3,(H,22,23)(H,24,25)(H2,26,27,28)
InChIKeyQNIFFMQZLGLOQT-UHFFFAOYSA-N
XLogP3.50
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.50
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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Related Compounds

(E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid
CID 25119501
2-chloro-3,3,5-trimethylindole
CID 163716557
1-(2-amino-5-methylphenyl)-4-methylpentan-1-one
CID 116581267
4-[(2-amino-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107836086
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81110663
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
CID 145273559
1-(2-amino-5-methylphenyl)-2-hydroxyethanone
CID 56999541
2-bromo-N-(2,2-difluoroethyl)-5-methylbenzamide
CID 81002658
6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid
CID 123925097
2,5-dimethyl-1,3-dihydroindene-2-carboxylic acid
CID 84719506
methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
CID 7237193

Frequently Asked Questions

What is the IUPAC name of 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid?
The IUPAC name of 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid (CID 66725364) is 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid.
What is the SMILES notation for 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid?
The canonical SMILES for 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid is CC1=Nc2ccc(C)cc2C1(C)C(CCCCC(C(=O)O)C(=O)O)CP(=O)(O)O.
What is the InChIKey of 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid?
The InChIKey is QNIFFMQZLGLOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO7P/c1-12-8-9-17-16(10-12)20(3,13(2)21-17)14(11-29(26,27)28)6-4-5-7-15(18(22)23)19(24)25/h8-10,14-15H,4-7,11H2,1-3H3,(H,22,23)(H,24,25)(H2,26,27,28).
What are the key properties of 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid?
2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid has a molecular weight of 425.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid is sourced from PubChem (CID 66725364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).