(2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide

C20H22N4O — CID 135827906

IUPAC(2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H22N4O/c1-13-7-6-8-14(2)19(13)23-15(3)20(25)24-22-12-16-11-21-18-10-5-4-9-17(16)18/h4-12,15,21,23H,1-3H3,(H,24,25)/b22-12+/t15-/m0/s1
InChIKeyWFDIHXSEPFIFFS-OOXYOOLHSA-N
MW334.42 g/mol
LogP3.74
Rot. Bonds5

About (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide

(2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide (PubChem CID 135827906) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
PubChem CID135827906
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H22N4O/c1-13-7-6-8-14(2)19(13)23-15(3)20(25)24-22-12-16-11-21-18-10-5-4-9-17(16)18/h4-12,15,21,23H,1-3H3,(H,24,25)/b22-12+/t15-/m0/s1
InChIKeyWFDIHXSEPFIFFS-OOXYOOLHSA-N
XLogP3.74
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720604
N-(2,6-dimethylphenyl)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135606051
(2S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858114
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135811914
(2S)-2-(4-chloro-3-methylphenoxy)-N-(1H-indol-3-ylmethylideneamino)propanamide
CID 137206859
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
2-(4-chloro-2-methylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135606908
2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135805050
(2R)-2-(2,6-dimethylanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135850815
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methylbenzamide
CID 135604376
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-methyloxamide
CID 135814043
N-[(E)-1H-indol-3-ylmethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135497938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The IUPAC name of (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide (CID 135827906) is (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The canonical SMILES for (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide is Cc1cccc(C)c1N[C@@H](C)C(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The InChIKey is WFDIHXSEPFIFFS-OOXYOOLHSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-7-6-8-14(2)19(13)23-15(3)20(25)24-22-12-16-11-21-18-10-5-4-9-17(16)18/h4-12,15,21,23H,1-3H3,(H,24,25)/b22-12+/t15-/m0/s1.
What are the key properties of (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
(2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide has a molecular weight of 334.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide is sourced from PubChem (CID 135827906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).