3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one

C19H15FN4O2 — CID 6890373

IUPAC3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(F)cc3)c(C)nc12
InChIInChI=1S/C19H15FN4O2/c1-11-22-17-15-8-7-14(26-2)9-16(15)23-18(17)19(25)24(11)21-10-12-3-5-13(20)6-4-12/h3-10,23H,1-2H3/b21-10+
InChIKeyOCDCGSRWMZEBLW-UFFVCSGVSA-N
MW350.35 g/mol
LogP3.22
Rot. Bonds3

About 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 6890373) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID6890373
Molecular FormulaC19H15FN4O2
Molecular Weight350.35 g/mol
Exact Mass350.12
IUPAC Name3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(F)cc3)c(C)nc12
InChIInChI=1S/C19H15FN4O2/c1-11-22-17-15-8-7-14(26-2)9-16(15)23-18(17)19(25)24(11)21-10-12-3-5-13(20)6-4-12/h3-10,23H,1-2H3/b21-10+
InChIKeyOCDCGSRWMZEBLW-UFFVCSGVSA-N
XLogP3.22
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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
3-amino-4-methoxy-1H-indole-2-carbohydrazide
CID 931776
7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 937984
N'-[(E)-(4-fluorophenyl)methylidene]-5,6-dimethoxy-1H-indole-2-carbohydrazide
CID 9557764
methyl 3-{[(1E)-(dimethylamino)methylene]amino}-6-methoxy-1H-indole-2-carboxylate
CID 3754545
2-Methoxyruteacaprine
CID 135427256
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 10971791
8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 914878
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 6890373) is 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(F)cc3)c(C)nc12.
What is the InChIKey of 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is OCDCGSRWMZEBLW-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H15FN4O2/c1-11-22-17-15-8-7-14(26-2)9-16(15)23-18(17)19(25)24(11)21-10-12-3-5-13(20)6-4-12/h3-10,23H,1-2H3/b21-10+.
What are the key properties of 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 350.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 6890373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).