(2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide

C21H22ClN3O3 — CID 34519138

IUPAC(2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
SMILESCc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H22ClN3O3/c1-12-8-16(22)9-13(2)20(12)28-14(3)21(27)25-24-19(26)10-15-11-23-18-7-5-4-6-17(15)18/h4-9,11,14,23H,10H2,1-3H3,(H,24,26)(H,25,27)/t14-/m0/s1
InChIKeyPLBXASZJYDEHIJ-AWEZNQCLSA-N
MW399.88 g/mol
LogP3.60
Rot. Bonds5

About (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide

(2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide (PubChem CID 34519138) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
PubChem CID34519138
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
SMILESCc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H22ClN3O3/c1-12-8-16(22)9-13(2)20(12)28-14(3)21(27)25-24-19(26)10-15-11-23-18-7-5-4-6-17(15)18/h4-9,11,14,23H,10H2,1-3H3,(H,24,26)(H,25,27)/t14-/m0/s1
InChIKeyPLBXASZJYDEHIJ-AWEZNQCLSA-N
XLogP3.60
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[1-[2-[2-(1H-indol-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46426953
N'-[2-(1H-indol-3-yl)acetyl]-2-(4-methylphenyl)sulfanylpropanehydrazide
CID 17484675
N'-[2-(1H-indol-3-yl)acetyl]-2-methylbenzohydrazide
CID 39972640
N'-[2-(2,5-dichlorophenoxy)acetyl]-2-(1H-indol-3-yl)acetohydrazide
CID 24563218
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
3-(2,4-dichlorophenyl)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
CID 35681432
2-(1H-indol-3-yl)-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 26901683
5-chloro-N'-[2-(1H-indol-3-yl)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 31829676
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2-(1H-indol-3-yl)acetamide
CID 112998163
N-[1-[2-[2-(1H-indol-3-yl)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51301479
1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea
CID 8767861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide?
The IUPAC name of (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide (CID 34519138) is (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide?
The canonical SMILES for (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide is Cc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide?
The InChIKey is PLBXASZJYDEHIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-12-8-16(22)9-13(2)20(12)28-14(3)21(27)25-24-19(26)10-15-11-23-18-7-5-4-6-17(15)18/h4-9,11,14,23H,10H2,1-3H3,(H,24,26)(H,25,27)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide?
(2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide has a molecular weight of 399.88 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide is sourced from PubChem (CID 34519138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).