benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C21H19NO4 — CID 2992266

IUPACbenzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIInChI=1S/C21H19NO4/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-25-18)22-20(13)21(24)26-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3
InChIKeyPOCFCSWCKQCOOT-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.19
Rot. Bonds4

About benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 2992266) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID2992266
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namebenzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIInChI=1S/C21H19NO4/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-25-18)22-20(13)21(24)26-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3
InChIKeyPOCFCSWCKQCOOT-UHFFFAOYSA-N
XLogP4.19
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 2992266) is benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)CC(c1ccco1)C2.
What is the InChIKey of benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is POCFCSWCKQCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-25-18)22-20(13)21(24)26-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3.
What are the key properties of benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 2992266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).