4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide

C25H18F3N5O — CID 151574546

IUPAC4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C25H18F3N5O/c1-34-22-8-6-15(23(29)32-17-4-2-3-16(11-17)25(26,27)28)9-19(22)14-5-7-18-20-12-30-13-31-24(20)33-21(18)10-14/h2-13H,1H3,(H2,29,32)(H,30,31,33)
InChIKeyQFDYDVXSVKQMTQ-UHFFFAOYSA-N
MW461.45 g/mol
LogP5.84
Rot. Bonds4

About 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide

4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide (PubChem CID 151574546) has the molecular formula C25H18F3N5O and a molecular weight of 461.45 g/mol. Its IUPAC name is 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
PubChem CID151574546
Molecular FormulaC25H18F3N5O
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C25H18F3N5O/c1-34-22-8-6-15(23(29)32-17-4-2-3-16(11-17)25(26,27)28)9-19(22)14-5-7-18-20-12-30-13-31-24(20)33-21(18)10-14/h2-13H,1H3,(H2,29,32)(H,30,31,33)
InChIKeyQFDYDVXSVKQMTQ-UHFFFAOYSA-N
XLogP5.84
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Retelliptine
CID 68913
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CID 3641059
6H-Pyrido(4,3-b)carbazole, 1-((3-aminopropyl)amino)-9-methoxy-5-methyl-, dihydrate
CID 135594
1,3-Propanediamine, N,N-diethyl-N'-(9-methoxy-5-methyl-6H-pyrido(4,3-b)carbazol-1-yl)-
CID 149478
6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-1-((3-(dimethylamino)propyl)amino)-9-methoxy-, ethanol
CID 153726
1,3-Propanediamine, N-ethyl-N'-(9-methoxy-5-methyl-6H-pyrido(4,3-b)carbazol-1-yl)-
CID 3068868
1,3-Propanediamine, N'-(5,11-dimethyl-9-methoxy-6H-pyrido(4,3-b)carbazol-1-yl)-N-ethyl-
CID 3068869
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The IUPAC name of 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide (CID 151574546) is 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide is COc1ccc(/C(N)=N/c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The InChIKey is QFDYDVXSVKQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O/c1-34-22-8-6-15(23(29)32-17-4-2-3-16(11-17)25(26,27)28)9-19(22)14-5-7-18-20-12-30-13-31-24(20)33-21(18)10-14/h2-13H,1H3,(H2,29,32)(H,30,31,33).
What are the key properties of 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide?
4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide has a molecular weight of 461.45 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(9H-pyrimido[4,5-b]indol-7-yl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 151574546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).