[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium

C21H23FN3O2+ — CID 9252974

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2/c1-13-20(17-6-4-5-7-18(17)23-13)21(27)14(2)25(3)12-19(26)24-16-10-8-15(22)9-11-16/h4-11,14,23H,12H2,1-3H3,(H,24,26)/p+1/t14-/m1/s1
InChIKeySJTXABDCVSXLGC-CQSZACIVSA-O
MW368.43 g/mol
LogP2.34
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium (PubChem CID 9252974) has the molecular formula C21H23FN3O2+ and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
PubChem CID9252974
Molecular FormulaC21H23FN3O2+
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2/c1-13-20(17-6-4-5-7-18(17)23-13)21(27)14(2)25(3)12-19(26)24-16-10-8-15(22)9-11-16/h4-11,14,23H,12H2,1-3H3,(H,24,26)/p+1/t14-/m1/s1
InChIKeySJTXABDCVSXLGC-CQSZACIVSA-O
XLogP2.34
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049883
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9287578
(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 8908953
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 26450592
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786306
2-[ethyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-N-(4-methoxyphenyl)acetamide
CID 9027114
[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252927
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253058
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252911
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8815244
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium (CID 9252974) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is SJTXABDCVSXLGC-CQSZACIVSA-O. The full InChI is InChI=1S/C21H22FN3O2/c1-13-20(17-6-4-5-7-18(17)23-13)21(27)14(2)25(3)12-19(26)24-16-10-8-15(22)9-11-16/h4-11,14,23H,12H2,1-3H3,(H,24,26)/p+1/t14-/m1/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 368.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9252974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).