[5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate

C24H27NO4 — CID 121281942

IUPAC[5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate
SMILESCCC(C)(C)C1CCc2c(cc(-c3ccccc3)n2-c2ccc(OC(=O)O)o2)C1
InChIInChI=1S/C24H27NO4/c1-4-24(2,3)18-10-11-19-17(14-18)15-20(16-8-6-5-7-9-16)25(19)21-12-13-22(28-21)29-23(26)27/h5-9,12-13,15,18H,4,10-11,14H2,1-3H3,(H,26,27)
InChIKeyDUIUBNRRUBNNFJ-UHFFFAOYSA-N
MW393.48 g/mol
LogP6.34
Rot. Bonds5

About [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate

[5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate (PubChem CID 121281942) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate
PubChem CID121281942
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate
SMILESCCC(C)(C)C1CCc2c(cc(-c3ccccc3)n2-c2ccc(OC(=O)O)o2)C1
InChIInChI=1S/C24H27NO4/c1-4-24(2,3)18-10-11-19-17(14-18)15-20(16-8-6-5-7-9-16)25(19)21-12-13-22(28-21)29-23(26)27/h5-9,12-13,15,18H,4,10-11,14H2,1-3H3,(H,26,27)
InChIKeyDUIUBNRRUBNNFJ-UHFFFAOYSA-N
XLogP6.34
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate?
The IUPAC name of [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate (CID 121281942) is [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate is CCC(C)(C)C1CCc2c(cc(-c3ccccc3)n2-c2ccc(OC(=O)O)o2)C1.
What is the InChIKey of [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate?
The InChIKey is DUIUBNRRUBNNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-4-24(2,3)18-10-11-19-17(14-18)15-20(16-8-6-5-7-9-16)25(19)21-12-13-22(28-21)29-23(26)27/h5-9,12-13,15,18H,4,10-11,14H2,1-3H3,(H,26,27).
What are the key properties of [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate?
[5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate has a molecular weight of 393.48 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate is sourced from PubChem (CID 121281942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).