3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine

C18H14F3N3O2 — CID 163740462

IUPAC3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine
SMILESCOc1ccc2c(-c3c(C)[nH]c4cc(NC(F)(F)F)ccc34)noc2c1
InChIInChI=1S/C18H14F3N3O2/c1-9-16(17-13-6-4-11(25-2)8-15(13)26-24-17)12-5-3-10(7-14(12)22-9)23-18(19,20)21/h3-8,22-23H,1-2H3
InChIKeyLHGPZGVNJMMNQO-UHFFFAOYSA-N
MW361.32 g/mol
LogP5.22
Rot. Bonds3

About 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine

3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine (PubChem CID 163740462) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine.

Molecular Properties

Compound Name3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine
PubChem CID163740462
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine
SMILESCOc1ccc2c(-c3c(C)[nH]c4cc(NC(F)(F)F)ccc34)noc2c1
InChIInChI=1S/C18H14F3N3O2/c1-9-16(17-13-6-4-11(25-2)8-15(13)26-24-17)12-5-3-10(7-14(12)22-9)23-18(19,20)21/h3-8,22-23H,1-2H3
InChIKeyLHGPZGVNJMMNQO-UHFFFAOYSA-N
XLogP5.22
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(6-methoxy-1,2-benzoxazol-3-yl)aniline
CID 82105934
sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate
CID 159275860
3-(6-methoxy-2-methyl-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 136986065
(2S)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 44582932
2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438903
sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate
CID 162140111
2-(6-methoxy-2-methyl-1H-indol-3-yl)ethanol
CID 50923036
3-[2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazol-5-amine
CID 136986044
(4-fluorophenyl)-(6-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 154187614
6-methoxy-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
CID 52983604
7-methoxy-4-methyl-3-(trifluoromethyl)chromen-2-one
CID 73437941
5-methoxy-2-methyl-3-phenyl-1H-indole
CID 11564934

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine?
The IUPAC name of 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine (CID 163740462) is 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine.
What is the SMILES notation for 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine?
The canonical SMILES for 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine is COc1ccc2c(-c3c(C)[nH]c4cc(NC(F)(F)F)ccc34)noc2c1.
What is the InChIKey of 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine?
The InChIKey is LHGPZGVNJMMNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-9-16(17-13-6-4-11(25-2)8-15(13)26-24-17)12-5-3-10(7-14(12)22-9)23-18(19,20)21/h3-8,22-23H,1-2H3.
What are the key properties of 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine?
3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine has a molecular weight of 361.32 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-N-(trifluoromethyl)-1H-indol-6-amine is sourced from PubChem (CID 163740462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).