5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one

C21H19NO3 — CID 56648532

IUPAC5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one
SMILESO=c1oc(CCCO)cc2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C21H19NO3/c23-12-6-9-16-13-19-20(21(24)25-16)17-10-4-5-11-18(17)22(19)14-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,23H,6,9,12,14H2
InChIKeyDRNYYDPDWCZPNP-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.72
Rot. Bonds5

About 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one

5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one (PubChem CID 56648532) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one.

Molecular Properties

Compound Name5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one
PubChem CID56648532
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one
SMILESO=c1oc(CCCO)cc2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C21H19NO3/c23-12-6-9-16-13-19-20(21(24)25-16)17-10-4-5-11-18(17)22(19)14-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,23H,6,9,12,14H2
InChIKeyDRNYYDPDWCZPNP-UHFFFAOYSA-N
XLogP3.72
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one?
The IUPAC name of 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one (CID 56648532) is 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one.
What is the SMILES notation for 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one?
The canonical SMILES for 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one is O=c1oc(CCCO)cc2c1c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one?
The InChIKey is DRNYYDPDWCZPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-12-6-9-16-13-19-20(21(24)25-16)17-10-4-5-11-18(17)22(19)14-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,23H,6,9,12,14H2.
What are the key properties of 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one?
5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one has a molecular weight of 333.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one is sourced from PubChem (CID 56648532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).