6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one

C18H18N2O2 — CID 12988076

IUPAC6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCC2c3cc(OCc4ccccc4)ccc3NC12
InChIInChI=1S/C18H18N2O2/c21-18-17-14(8-9-19-18)15-10-13(6-7-16(15)20-17)22-11-12-4-2-1-3-5-12/h1-7,10,14,17,20H,8-9,11H2,(H,19,21)
InChIKeyIWAQNTFYPGUTLP-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.66
Rot. Bonds3

About 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one

6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one (PubChem CID 12988076) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
PubChem CID12988076
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCC2c3cc(OCc4ccccc4)ccc3NC12
InChIInChI=1S/C18H18N2O2/c21-18-17-14(8-9-19-18)15-10-13(6-7-16(15)20-17)22-11-12-4-2-1-3-5-12/h1-7,10,14,17,20H,8-9,11H2,(H,19,21)
InChIKeyIWAQNTFYPGUTLP-UHFFFAOYSA-N
XLogP2.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one (CID 12988076) is 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one is O=C1NCCC2c3cc(OCc4ccccc4)ccc3NC12.
What is the InChIKey of 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The InChIKey is IWAQNTFYPGUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-18-17-14(8-9-19-18)15-10-13(6-7-16(15)20-17)22-11-12-4-2-1-3-5-12/h1-7,10,14,17,20H,8-9,11H2,(H,19,21).
What are the key properties of 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one has a molecular weight of 294.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 12988076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).