3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide

C21H19BrF3N3O2 — CID 55969265

IUPAC3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
SMILESO=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C21H19BrF3N3O2/c22-18-15-3-1-2-4-17(15)27-19(18)20(29)26-12-13-5-6-14(11-16(13)21(23,24)25)28-7-9-30-10-8-28/h1-6,11,27H,7-10,12H2,(H,26,29)
InChIKeyOCKARDZHOPEXBS-UHFFFAOYSA-N
MW482.30 g/mol
LogP4.72
Rot. Bonds4

About 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide

3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 55969265) has the molecular formula C21H19BrF3N3O2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
PubChem CID55969265
Molecular FormulaC21H19BrF3N3O2
Molecular Weight482.30 g/mol
Exact Mass481.06
IUPAC Name3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
SMILESO=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C21H19BrF3N3O2/c22-18-15-3-1-2-4-17(15)27-19(18)20(29)26-12-13-5-6-14(11-16(13)21(23,24)25)28-7-9-30-10-8-28/h1-6,11,27H,7-10,12H2,(H,26,29)
InChIKeyOCKARDZHOPEXBS-UHFFFAOYSA-N
XLogP4.72
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]indole-3-carboxamide
CID 167973431
2-(2-cyanophenyl)-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 55803637
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 51118166
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-3-(phenylcarbamoylamino)propanamide
CID 55803571
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indazole-7-carboxamide
CID 138994426
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-5-phenyl-1,2,4-oxadiazol-3-amine
CID 133482167
2-methyl-1-(2-methylpropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111180323
2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244274
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
2-methyl-1-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135770
1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110942209
N',3,3-trimethyl-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737974

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide (CID 55969265) is 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide is O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1[nH]c2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?
The InChIKey is OCKARDZHOPEXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O2/c22-18-15-3-1-2-4-17(15)27-19(18)20(29)26-12-13-5-6-14(11-16(13)21(23,24)25)28-7-9-30-10-8-28/h1-6,11,27H,7-10,12H2,(H,26,29).
What are the key properties of 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?
3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 482.30 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 55969265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).