pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate

C20H24N2O3 — CID 171490652

IUPACpentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccn1)C2
InChIInChI=1S/C20H24N2O3/c1-3-4-7-10-25-20(24)19-13(2)18-16(22-19)11-14(12-17(18)23)15-8-5-6-9-21-15/h5-6,8-9,14,22H,3-4,7,10-12H2,1-2H3
InChIKeyCQFSBKWUDOGSGJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.98
Rot. Bonds6

About pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate

pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 171490652) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namepentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID171490652
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namepentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccn1)C2
InChIInChI=1S/C20H24N2O3/c1-3-4-7-10-25-20(24)19-13(2)18-16(22-19)11-14(12-17(18)23)15-8-5-6-9-21-15/h5-6,8-9,14,22H,3-4,7,10-12H2,1-2H3
InChIKeyCQFSBKWUDOGSGJ-UHFFFAOYSA-N
XLogP3.98
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285510
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5309717
2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285585
2-phenoxyethyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123447
2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774588
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866800
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
2-methylsulfanylethyl (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 7248653

Frequently Asked Questions

What is the IUPAC name of pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 171490652) is pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is CCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccn1)C2.
What is the InChIKey of pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is CQFSBKWUDOGSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-4-7-10-25-20(24)19-13(2)18-16(22-19)11-14(12-17(18)23)15-8-5-6-9-21-15/h5-6,8-9,14,22H,3-4,7,10-12H2,1-2H3.
What are the key properties of pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 171490652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).