6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole

C12H8F3N3O — CID 142769489

IUPAC6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole
SMILESCOc1ccc2[nH]c3ncnc(C(F)(F)F)c3c2c1
InChIInChI=1S/C12H8F3N3O/c1-19-6-2-3-8-7(4-6)9-10(12(13,14)15)16-5-17-11(9)18-8/h2-5H,1H3,(H,16,17,18)
InChIKeyDDAIRDFYMTXQGK-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.14
Rot. Bonds1

About 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole

6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole (PubChem CID 142769489) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole
PubChem CID142769489
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole
SMILESCOc1ccc2[nH]c3ncnc(C(F)(F)F)c3c2c1
InChIInChI=1S/C12H8F3N3O/c1-19-6-2-3-8-7(4-6)9-10(12(13,14)15)16-5-17-11(9)18-8/h2-5H,1H3,(H,16,17,18)
InChIKeyDDAIRDFYMTXQGK-UHFFFAOYSA-N
XLogP3.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-4-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole
CID 10470346
2,4-difluoro-6-methoxy-9H-carbazole
CID 171714920
3-fluoro-6-methoxy-9H-carbazole
CID 171714917
2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanol
CID 84637571
3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione
CID 143202539
9-methoxy-6H-benzo[h][1,6]naphthyridin-5-one
CID 58424967
7-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one
CID 11806856
N-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-2-methylpropan-2-amine
CID 65335669
6-methoxy-9H-carbazol-3-ol
CID 142959347
7-methoxy-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 24774105
2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile
CID 949523
(S)-(5-methoxy-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239459

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole?
The IUPAC name of 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole (CID 142769489) is 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole is COc1ccc2[nH]c3ncnc(C(F)(F)F)c3c2c1.
What is the InChIKey of 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole?
The InChIKey is DDAIRDFYMTXQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-19-6-2-3-8-7(4-6)9-10(12(13,14)15)16-5-17-11(9)18-8/h2-5H,1H3,(H,16,17,18).
What are the key properties of 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole?
6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole has a molecular weight of 267.21 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 142769489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).