1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid

C25H40N2O3 — CID 22247332

IUPAC1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid
SMILESCCCCCCCCCCN1CCc2cc(C(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIInChI=1S/C25H40N2O3/c1-6-7-8-9-10-11-12-13-15-27-16-14-19-17-20(23(28)29)18(2)21(22(19)27)26-24(30)25(3,4)5/h17H,6-16H2,1-5H3,(H,26,30)(H,28,29)
InChIKeyNEBXOJUGEJYVSC-UHFFFAOYSA-N
MW416.61 g/mol
LogP6.18
Rot. Bonds11

About 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid

1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid (PubChem CID 22247332) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid
PubChem CID22247332
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid
SMILESCCCCCCCCCCN1CCc2cc(C(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIInChI=1S/C25H40N2O3/c1-6-7-8-9-10-11-12-13-15-27-16-14-19-17-20(23(28)29)18(2)21(22(19)27)26-24(30)25(3,4)5/h17H,6-16H2,1-5H3,(H,26,30)(H,28,29)
InChIKeyNEBXOJUGEJYVSC-UHFFFAOYSA-N
XLogP6.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.18
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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Related Compounds

N-(4,6-dimethyl-1-octyl-2,3-dihydroindol-7-yl)-2,2-dimethylpropanamide;hydrochloride
CID 44578652
2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid
CID 22247343
N-[5-(methanesulfonamido)-4,6-dimethyl-1-pentyl-2,3-dihydroindol-7-yl]-2,2-dimethylpropanamide
CID 10092947
N-[4,6-dimethyl-1-octyl-5-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindol-7-yl]-2,2-dimethylpropanamide
CID 24950876
7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid
CID 70209847
N-[5-[[formyl-[(2-methylpropan-2-yl)oxy]sulfamoyl]amino]-4,6-dimethyl-1-octyl-2,3-dihydroindol-7-yl]-2,2-dimethylpropanamide
CID 174472579
2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-(6-methylheptyl)-2,3-dihydroindol-5-yl]acetic acid
CID 68754753
methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate
CID 22247299
N-(1-hexyl-4,6-dimethyl-2,3-dihydroindol-7-yl)-2-methylpropanamide
CID 10784241
2-[7-(2,2-dimethylpropanoylamino)-1,4,6-trimethyl-2,3-dihydroindol-5-yl]acetic acid
CID 21017984
N-[1-(2-methoxyethyl)-4,6-dimethyl-5-(sulfamoylamino)-2,3-dihydroindol-7-yl]-2,2-dimethylpropanamide
CID 10408583
1-nonyl-2,3-dihydroindol-7-amine
CID 114456337

Frequently Asked Questions

What is the IUPAC name of 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid (CID 22247332) is 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid is CCCCCCCCCCN1CCc2cc(C(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.
What is the InChIKey of 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is NEBXOJUGEJYVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-6-7-8-9-10-11-12-13-15-27-16-14-19-17-20(23(28)29)18(2)21(22(19)27)26-24(30)25(3,4)5/h17H,6-16H2,1-5H3,(H,26,30)(H,28,29).
What are the key properties of 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid?
1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 416.61 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-7-(2,2-dimethylpropanoylamino)-6-methyl-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 22247332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).