3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide

C21H21BrFN3O2 — CID 55790270

IUPAC3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1c(Br)c2ccccc2n1C
InChIInChI=1S/C21H21BrFN3O2/c1-3-26(13-18(27)24-12-14-8-10-15(23)11-9-14)21(28)20-19(22)16-6-4-5-7-17(16)25(20)2/h4-11H,3,12-13H2,1-2H3,(H,24,27)
InChIKeyMTCHJGSYKRAHHJ-UHFFFAOYSA-N
MW446.32 g/mol
LogP3.86
Rot. Bonds6

About 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide

3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide (PubChem CID 55790270) has the molecular formula C21H21BrFN3O2 and a molecular weight of 446.32 g/mol. Its IUPAC name is 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide
PubChem CID55790270
Molecular FormulaC21H21BrFN3O2
Molecular Weight446.32 g/mol
Exact Mass445.08
IUPAC Name3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1c(Br)c2ccccc2n1C
InChIInChI=1S/C21H21BrFN3O2/c1-3-26(13-18(27)24-12-14-8-10-15(23)11-9-14)21(28)20-19(22)16-6-4-5-7-17(16)25(20)2/h4-11H,3,12-13H2,1-2H3,(H,24,27)
InChIKeyMTCHJGSYKRAHHJ-UHFFFAOYSA-N
XLogP3.86
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[[2-(2-bromophenoxy)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 112777984
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
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3-bromo-N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-methylindole-2-carboxamide
CID 55789645
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CID 8960643
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CID 110768837
2-[ethyl-[2-(N-ethylanilino)acetyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 55437782
2-(2-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 26266085
N-[3-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-oxopropyl]benzamide
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N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 9321843
(2S)-2-amino-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide?
The IUPAC name of 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide (CID 55790270) is 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1c(Br)c2ccccc2n1C.
What is the InChIKey of 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide?
The InChIKey is MTCHJGSYKRAHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O2/c1-3-26(13-18(27)24-12-14-8-10-15(23)11-9-14)21(28)20-19(22)16-6-4-5-7-17(16)25(20)2/h4-11H,3,12-13H2,1-2H3,(H,24,27).
What are the key properties of 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide?
3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide has a molecular weight of 446.32 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 55790270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).