4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one

C23H24N2O — CID 680566

IUPAC4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one
SMILESO=C1c2c(c3ccccc3n2Cc2ccccc2)CN1C1CCCCC1
InChIInChI=1S/C23H24N2O/c26-23-22-20(16-24(23)18-11-5-2-6-12-18)19-13-7-8-14-21(19)25(22)15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2
InChIKeyWUDQLBRMJYFGEG-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.98
Rot. Bonds3

About 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one

4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one (PubChem CID 680566) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one.

Molecular Properties

Compound Name4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one
PubChem CID680566
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one
SMILESO=C1c2c(c3ccccc3n2Cc2ccccc2)CN1C1CCCCC1
InChIInChI=1S/C23H24N2O/c26-23-22-20(16-24(23)18-11-5-2-6-12-18)19-13-7-8-14-21(19)25(22)15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2
InChIKeyWUDQLBRMJYFGEG-UHFFFAOYSA-N
XLogP4.98
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one?
The IUPAC name of 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one (CID 680566) is 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one.
What is the SMILES notation for 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one?
The canonical SMILES for 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one is O=C1c2c(c3ccccc3n2Cc2ccccc2)CN1C1CCCCC1.
What is the InChIKey of 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one?
The InChIKey is WUDQLBRMJYFGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c26-23-22-20(16-24(23)18-11-5-2-6-12-18)19-13-7-8-14-21(19)25(22)15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2.
What are the key properties of 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one?
4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one has a molecular weight of 344.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-cyclohexyl-1H-pyrrolo[3,4-b]indol-3-one is sourced from PubChem (CID 680566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).