[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C22H22ClN3O4 — CID 55928101

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C22H22ClN3O4/c1-13-7-8-19(17(23)9-13)26-21(28)12-30-22(29)20(25-14(2)27)10-15-11-24-18-6-4-3-5-16(15)18/h3-9,11,20,24H,10,12H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyXQKFUUXBIVHMOX-FQEVSTJZSA-N
MW427.89 g/mol
LogP3.36
Rot. Bonds7

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55928101) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID55928101
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C22H22ClN3O4/c1-13-7-8-19(17(23)9-13)26-21(28)12-30-22(29)20(25-14(2)27)10-15-11-24-18-6-4-3-5-16(15)18/h3-9,11,20,24H,10,12H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyXQKFUUXBIVHMOX-FQEVSTJZSA-N
XLogP3.36
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573510
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8733084
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
N-(2-chloro-4-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 7926669
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 42235961
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927863
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325889

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55928101) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is XQKFUUXBIVHMOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-13-7-8-19(17(23)9-13)26-21(28)12-30-22(29)20(25-14(2)27)10-15-11-24-18-6-4-3-5-16(15)18/h3-9,11,20,24H,10,12H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 427.89 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55928101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).