5-benzyl-3-pentylpyrano[4,3-b]indol-1-one

C23H23NO2 — CID 56648531

IUPAC5-benzyl-3-pentylpyrano[4,3-b]indol-1-one
SMILESCCCCCc1cc2c(c(=O)o1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C23H23NO2/c1-2-3-5-12-18-15-21-22(23(25)26-18)19-13-8-9-14-20(19)24(21)16-17-10-6-4-7-11-17/h4,6-11,13-15H,2-3,5,12,16H2,1H3
InChIKeyVMXNCDWAYZFSPG-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.53
Rot. Bonds6

About 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one

5-benzyl-3-pentylpyrano[4,3-b]indol-1-one (PubChem CID 56648531) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one.

Molecular Properties

Compound Name5-benzyl-3-pentylpyrano[4,3-b]indol-1-one
PubChem CID56648531
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name5-benzyl-3-pentylpyrano[4,3-b]indol-1-one
SMILESCCCCCc1cc2c(c(=O)o1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C23H23NO2/c1-2-3-5-12-18-15-21-22(23(25)26-18)19-13-8-9-14-20(19)24(21)16-17-10-6-4-7-11-17/h4,6-11,13-15H,2-3,5,12,16H2,1H3
InChIKeyVMXNCDWAYZFSPG-UHFFFAOYSA-N
XLogP5.53
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one?
The IUPAC name of 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one (CID 56648531) is 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one.
What is the SMILES notation for 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one?
The canonical SMILES for 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one is CCCCCc1cc2c(c(=O)o1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one?
The InChIKey is VMXNCDWAYZFSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-2-3-5-12-18-15-21-22(23(25)26-18)19-13-8-9-14-20(19)24(21)16-17-10-6-4-7-11-17/h4,6-11,13-15H,2-3,5,12,16H2,1H3.
What are the key properties of 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one?
5-benzyl-3-pentylpyrano[4,3-b]indol-1-one has a molecular weight of 345.44 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-pentylpyrano[4,3-b]indol-1-one is sourced from PubChem (CID 56648531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).