[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium

C23H28N3O2+ — CID 9287578

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
SMILESCc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c1C
InChIInChI=1S/C23H27N3O2/c1-14-9-8-12-19(15(14)2)25-21(27)13-26(5)17(4)23(28)22-16(3)24-20-11-7-6-10-18(20)22/h6-12,17,24H,13H2,1-5H3,(H,25,27)/p+1/t17-/m0/s1
InChIKeyISYHIDVVNKRKBS-KRWDZBQOSA-O
MW378.50 g/mol
LogP2.82
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium (PubChem CID 9287578) has the molecular formula C23H28N3O2+ and a molecular weight of 378.50 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
PubChem CID9287578
Molecular FormulaC23H28N3O2+
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
SMILESCc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c1C
InChIInChI=1S/C23H27N3O2/c1-14-9-8-12-19(15(14)2)25-21(27)13-26(5)17(4)23(28)22-16(3)24-20-11-7-6-10-18(20)22/h6-12,17,24H,13H2,1-5H3,(H,25,27)/p+1/t17-/m0/s1
InChIKeyISYHIDVVNKRKBS-KRWDZBQOSA-O
XLogP2.82
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9252974
methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049883
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287664
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8815244
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135830549
(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 8908953
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8552613
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9287516
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylazanium
CID 8843041
N-(2-chlorophenyl)-2-[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]acetamide
CID 9036720
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]-methylazanium
CID 8552805
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8554236

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium (CID 9287578) is [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium is Cc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is ISYHIDVVNKRKBS-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H27N3O2/c1-14-9-8-12-19(15(14)2)25-21(27)13-26(5)17(4)23(28)22-16(3)24-20-11-7-6-10-18(20)22/h6-12,17,24H,13H2,1-5H3,(H,25,27)/p+1/t17-/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 378.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9287578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).