3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

C16H19N3O3 — CID 662745

IUPAC3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O
InChIInChI=1S/C16H19N3O3/c1-3-22-8-4-7-19-10-17-14-12-6-5-11(21-2)9-13(12)18-15(14)16(19)20/h5-6,9-10,18H,3-4,7-8H2,1-2H3
InChIKeyWTTUFEBYRZZCKR-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.31
Rot. Bonds6

About 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 662745) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID662745
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O
InChIInChI=1S/C16H19N3O3/c1-3-22-8-4-7-19-10-17-14-12-6-5-11(21-2)9-13(12)18-15(14)16(19)20/h5-6,9-10,18H,3-4,7-8H2,1-2H3
InChIKeyWTTUFEBYRZZCKR-UHFFFAOYSA-N
XLogP2.31
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 662745) is 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is CCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O.
What is the InChIKey of 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is WTTUFEBYRZZCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-22-8-4-7-19-10-17-14-12-6-5-11(21-2)9-13(12)18-15(14)16(19)20/h5-6,9-10,18H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 301.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 662745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).