3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

C18H22N4O2 — CID 3237826

IUPAC3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCCC1CCCN1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O
InChIInChI=1S/C18H22N4O2/c1-3-12-5-4-8-21(12)11-22-10-19-16-14-9-13(24-2)6-7-15(14)20-17(16)18(22)23/h6-7,9-10,12,20H,3-5,8,11H2,1-2H3
InChIKeyJAAPWFFNIWONNM-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.72
Rot. Bonds4

About 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3237826) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3237826
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCCC1CCCN1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O
InChIInChI=1S/C18H22N4O2/c1-3-12-5-4-8-21(12)11-22-10-19-16-14-9-13(24-2)6-7-15(14)20-17(16)18(22)23/h6-7,9-10,12,20H,3-5,8,11H2,1-2H3
InChIKeyJAAPWFFNIWONNM-UHFFFAOYSA-N
XLogP2.72
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 3237826) is 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is CCC1CCCN1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O.
What is the InChIKey of 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JAAPWFFNIWONNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-12-5-4-8-21(12)11-22-10-19-16-14-9-13(24-2)6-7-15(14)20-17(16)18(22)23/h6-7,9-10,12,20H,3-5,8,11H2,1-2H3.
What are the key properties of 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 326.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylpyrrolidin-1-yl)methyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3237826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).