3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid

C26H42N2O3 — CID 15895570

IUPAC3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCCCCCCCN1CC(CCC(=O)O)c2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIInChI=1S/C26H42N2O3/c1-7-8-9-10-11-12-15-28-17-20(13-14-21(29)30)22-18(2)16-19(3)23(24(22)28)27-25(31)26(4,5)6/h16,20H,7-15,17H2,1-6H3,(H,27,31)(H,29,30)
InChIKeyMTACVFYPFSKHEH-UHFFFAOYSA-N
MW430.63 g/mol
LogP6.42
Rot. Bonds11

About 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid

3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 15895570) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID15895570
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCCCCCCCN1CC(CCC(=O)O)c2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIInChI=1S/C26H42N2O3/c1-7-8-9-10-11-12-15-28-17-20(13-14-21(29)30)22-18(2)16-19(3)23(24(22)28)27-25(31)26(4,5)6/h16,20H,7-15,17H2,1-6H3,(H,27,31)(H,29,30)
InChIKeyMTACVFYPFSKHEH-UHFFFAOYSA-N
XLogP6.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid (CID 15895570) is 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid is CCCCCCCCN1CC(CCC(=O)O)c2c(C)cc(C)c(NC(=O)C(C)(C)C)c21.
What is the InChIKey of 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is MTACVFYPFSKHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-7-8-9-10-11-12-15-28-17-20(13-14-21(29)30)22-18(2)16-19(3)23(24(22)28)27-25(31)26(4,5)6/h16,20H,7-15,17H2,1-6H3,(H,27,31)(H,29,30).
What are the key properties of 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid?
3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 430.63 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 15895570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).