heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C25H33NO3 — CID 17285510

IUPACheptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(CC)cc1)C2
InChIInChI=1S/C25H33NO3/c1-4-6-7-8-9-14-29-25(28)24-17(3)23-21(26-24)15-20(16-22(23)27)19-12-10-18(5-2)11-13-19/h10-13,20,26H,4-9,14-16H2,1-3H3
InChIKeyTVQIWNRCMAWWKS-UHFFFAOYSA-N
MW395.54 g/mol
LogP5.93
Rot. Bonds9

About heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285510) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameheptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285510
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Nameheptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(CC)cc1)C2
InChIInChI=1S/C25H33NO3/c1-4-6-7-8-9-14-29-25(28)24-17(3)23-21(26-24)15-20(16-22(23)27)19-12-10-18(5-2)11-13-19/h10-13,20,26H,4-9,14-16H2,1-3H3
InChIKeyTVQIWNRCMAWWKS-UHFFFAOYSA-N
XLogP5.93
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285537
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 171490652
butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5309717
2-phenoxyethyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123447
benzyl 6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15989911
benzyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645007
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795
[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 714930

Frequently Asked Questions

What is the IUPAC name of heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285510) is heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(CC)cc1)C2.
What is the InChIKey of heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is TVQIWNRCMAWWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-4-6-7-8-9-14-29-25(28)24-17(3)23-21(26-24)15-20(16-22(23)27)19-12-10-18(5-2)11-13-19/h10-13,20,26H,4-9,14-16H2,1-3H3.
What are the key properties of heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).