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

C16H13N3O3 — CID 931915

IUPAC3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccco3)cnc12
InChIInChI=1S/C16H13N3O3/c1-21-10-4-5-12-13(7-10)18-15-14(12)17-9-19(16(15)20)8-11-3-2-6-22-11/h2-7,9,18H,8H2,1H3
InChIKeyWUBBORGBYQGLLF-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.53
Rot. Bonds3

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

3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 931915) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID931915
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccco3)cnc12
InChIInChI=1S/C16H13N3O3/c1-21-10-4-5-12-13(7-10)18-15-14(12)17-9-19(16(15)20)8-11-3-2-6-22-11/h2-7,9,18H,8H2,1H3
InChIKeyWUBBORGBYQGLLF-UHFFFAOYSA-N
XLogP2.53
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-methoxy-5H-pyrimido[5,4-b]indol-4-ol
CID 135448689
6-Methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 378228
7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 937984
methyl 3-{[(1E)-(dimethylamino)methylene]amino}-6-methoxy-1H-indole-2-carboxylate
CID 3754545
(6-methoxy-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4905344
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 10971791
3-[2-(4-Methoxy-phenyl)-ethyl]-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 917283
7-methoxy-3-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938420
9-Methoxy-3-(3-morpholin-4-yl-propyl)-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 945870
3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 2031970
3-(furan-2-ylmethyl)-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 2048505
(4-ethylpiperazin-1-yl)(6-methoxy-1H-indol-2-yl)methanone
CID 4905025

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 931915) is 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccco3)cnc12.
What is the InChIKey of 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is WUBBORGBYQGLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-21-10-4-5-12-13(7-10)18-15-14(12)17-9-19(16(15)20)8-11-3-2-6-22-11/h2-7,9,18H,8H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 295.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 931915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).