3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

C16H13N3O3 — CID 658506

IUPAC3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1
InChIInChI=1S/C16H13N3O3/c1-21-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-22-11/h2-7,9,18H,8H2,1H3
InChIKeyKJVGEBMPIFPOHG-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.53
Rot. Bonds3

About 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 658506) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID658506
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1
InChIInChI=1S/C16H13N3O3/c1-21-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-22-11/h2-7,9,18H,8H2,1H3
InChIKeyKJVGEBMPIFPOHG-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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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 658506) is 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is KJVGEBMPIFPOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-21-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-22-11/h2-7,9,18H,8H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-(furan-2-ylmethyl)-8-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)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 658506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).