3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

C21H21N3O4 — CID 3756947

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(CCc3ccc(OC)c(OC)c3)cnc12
InChIInChI=1S/C21H21N3O4/c1-26-14-5-6-15-16(11-14)23-20-19(15)22-12-24(21(20)25)9-8-13-4-7-17(27-2)18(10-13)28-3/h4-7,10-12,23H,8-9H2,1-3H3
InChIKeyPMCPKSASYIHWLZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.15
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3756947) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3756947
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(CCc3ccc(OC)c(OC)c3)cnc12
InChIInChI=1S/C21H21N3O4/c1-26-14-5-6-15-16(11-14)23-20-19(15)22-12-24(21(20)25)9-8-13-4-7-17(27-2)18(10-13)28-3/h4-7,10-12,23H,8-9H2,1-3H3
InChIKeyPMCPKSASYIHWLZ-UHFFFAOYSA-N
XLogP3.15
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 662745
3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 932398
7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7472153
3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 23604633
7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938408
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 53028303
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026420
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
CID 53028239
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215
3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 4252942
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 30849236
7-methyl-3-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2028444

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 3756947) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(CCc3ccc(OC)c(OC)c3)cnc12.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PMCPKSASYIHWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-26-14-5-6-15-16(11-14)23-20-19(15)22-12-24(21(20)25)9-8-13-4-7-17(27-2)18(10-13)28-3/h4-7,10-12,23H,8-9H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 379.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3756947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).