3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide

C22H23BrFN3O2 — CID 55993730

IUPAC3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide
SMILESCC1CN(c2ccc(CNC(=O)c3[nH]c4ccccc4c3Br)cc2F)CC(C)O1
InChIInChI=1S/C22H23BrFN3O2/c1-13-11-27(12-14(2)29-13)19-8-7-15(9-17(19)24)10-25-22(28)21-20(23)16-5-3-4-6-18(16)26-21/h3-9,13-14,26H,10-12H2,1-2H3,(H,25,28)
InChIKeyPIWBVNMHBLQZCD-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.61
Rot. Bonds4

About 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide

3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 55993730) has the molecular formula C22H23BrFN3O2 and a molecular weight of 460.35 g/mol. Its IUPAC name is 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide
PubChem CID55993730
Molecular FormulaC22H23BrFN3O2
Molecular Weight460.35 g/mol
Exact Mass459.10
IUPAC Name3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide
SMILESCC1CN(c2ccc(CNC(=O)c3[nH]c4ccccc4c3Br)cc2F)CC(C)O1
InChIInChI=1S/C22H23BrFN3O2/c1-13-11-27(12-14(2)29-13)19-8-7-15(9-17(19)24)10-25-22(28)21-20(23)16-5-3-4-6-18(16)26-21/h3-9,13-14,26H,10-12H2,1-2H3,(H,25,28)
InChIKeyPIWBVNMHBLQZCD-UHFFFAOYSA-N
XLogP4.61
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]furan-2-carboxamide
CID 55877945
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
CID 96582200
4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide
CID 94840333
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-thiophen-2-ylacetamide
CID 55877812
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3,4-dimethylbenzamide
CID 55876400
N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-3-methylfuran-2-carboxamide
CID 94617347
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 55876538
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]cyclobutanecarboxamide
CID 47062619
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 55878202
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboxamide
CID 60551160
1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-3-[(2R)-2-hydroxypropyl]urea
CID 94679072
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide (CID 55993730) is 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide is CC1CN(c2ccc(CNC(=O)c3[nH]c4ccccc4c3Br)cc2F)CC(C)O1.
What is the InChIKey of 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide?
The InChIKey is PIWBVNMHBLQZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O2/c1-13-11-27(12-14(2)29-13)19-8-7-15(9-17(19)24)10-25-22(28)21-20(23)16-5-3-4-6-18(16)26-21/h3-9,13-14,26H,10-12H2,1-2H3,(H,25,28).
What are the key properties of 3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide?
3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 460.35 g/mol, XLogP of 4.61, 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-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 55993730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).