3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one

C16H13N3O2 — CID 666844

IUPAC3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one
SMILESCn1c2ccccc2c2ncn(Cc3ccco3)c(=O)c21
InChIInChI=1S/C16H13N3O2/c1-18-13-7-3-2-6-12(13)14-15(18)16(20)19(10-17-14)9-11-5-4-8-21-11/h2-8,10H,9H2,1H3
InChIKeyOSXCTJCUGXBSHH-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.53
Rot. Bonds2

About 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one

3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one (PubChem CID 666844) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one
PubChem CID666844
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one
SMILESCn1c2ccccc2c2ncn(Cc3ccco3)c(=O)c21
InChIInChI=1S/C16H13N3O2/c1-18-13-7-3-2-6-12(13)14-15(18)16(20)19(10-17-14)9-11-5-4-8-21-11/h2-8,10H,9H2,1H3
InChIKeyOSXCTJCUGXBSHH-UHFFFAOYSA-N
XLogP2.53
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one (CID 666844) is 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one is Cn1c2ccccc2c2ncn(Cc3ccco3)c(=O)c21.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one?
The InChIKey is OSXCTJCUGXBSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-18-13-7-3-2-6-12(13)14-15(18)16(20)19(10-17-14)9-11-5-4-8-21-11/h2-8,10H,9H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one?
3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one has a molecular weight of 279.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-methylpyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 666844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).