2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid

C25H40N2O3 — CID 68754753

IUPAC2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid
SMILESCc1c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c2c1CCN2CCCCCC(C)C
InChIInChI=1S/C25H40N2O3/c1-16(2)11-9-8-10-13-27-14-12-19-17(3)20(15-21(28)29)18(4)22(23(19)27)26-24(30)25(5,6)7/h16H,8-15H2,1-7H3,(H,26,30)(H,28,29)
InChIKeyKZZOVFDFEINKQE-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.49
Rot. Bonds9

About 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid

2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid (PubChem CID 68754753) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid
PubChem CID68754753
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid
SMILESCc1c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c2c1CCN2CCCCCC(C)C
InChIInChI=1S/C25H40N2O3/c1-16(2)11-9-8-10-13-27-14-12-19-17(3)20(15-21(28)29)18(4)22(23(19)27)26-24(30)25(5,6)7/h16H,8-15H2,1-7H3,(H,26,30)(H,28,29)
InChIKeyKZZOVFDFEINKQE-UHFFFAOYSA-N
XLogP5.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid with MolForge

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Related Compounds

2-[7-(2,2-dimethylpropanoylamino)-1,4,6-trimethyl-2,3-dihydroindol-5-yl]acetic acid
CID 21017984
N-[4,6-dimethyl-1-octyl-5-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindol-7-yl]-2,2-dimethylpropanamide
CID 24950876
1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid
CID 22247332
N-(4,6-dimethyl-1-octyl-2,3-dihydroindol-7-yl)-2,2-dimethylpropanamide;hydrochloride
CID 44578652
1-(7-methyloctyl)-1,3-diazinane-2,4-dione
CID 114004462
N-(1-hexyl-4,6-dimethyl-2,3-dihydroindol-7-yl)-2-methylpropanamide
CID 10784241
1-(5-methylhexyl)pyrrolidine-2,3-dione
CID 115325851
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid
CID 88729914
1-(5-methylhexyl)-4-propan-2-yl-2,3-dihydroindole
CID 22891124
3,5-difluoro-4-(7-methyloctylamino)benzoic acid
CID 107815542
4-(12-methyltridecylamino)benzoic acid
CID 21057297
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid?
The IUPAC name of 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid (CID 68754753) is 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid.
What is the SMILES notation for 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid?
The canonical SMILES for 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid is Cc1c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c2c1CCN2CCCCCC(C)C.
What is the InChIKey of 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid?
The InChIKey is KZZOVFDFEINKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-16(2)11-9-8-10-13-27-14-12-19-17(3)20(15-21(28)29)18(4)22(23(19)27)26-24(30)25(5,6)7/h16H,8-15H2,1-7H3,(H,26,30)(H,28,29).
What are the key properties of 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid?
2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid has a molecular weight of 416.61 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid is sourced from PubChem (CID 68754753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).