2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide

C16H21N3O2 — CID 7317749

IUPAC2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide
SMILESC/C(=N/NC(=O)Cc1c(C)[nH]c2ccc(C)cc12)[C@H](C)O
InChIInChI=1S/C16H21N3O2/c1-9-5-6-15-14(7-9)13(11(3)17-15)8-16(21)19-18-10(2)12(4)20/h5-7,12,17,20H,8H2,1-4H3,(H,19,21)/b18-10-/t12-/m0/s1
InChIKeyUBVDQEVVIXDURJ-XACIZNRCSA-N
MW287.36 g/mol
LogP2.20
Rot. Bonds4

About 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide

2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide (PubChem CID 7317749) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide
PubChem CID7317749
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide
SMILESC/C(=N/NC(=O)Cc1c(C)[nH]c2ccc(C)cc12)[C@H](C)O
InChIInChI=1S/C16H21N3O2/c1-9-5-6-15-14(7-9)13(11(3)17-15)8-16(21)19-18-10(2)12(4)20/h5-7,12,17,20H,8H2,1-4H3,(H,19,21)/b18-10-/t12-/m0/s1
InChIKeyUBVDQEVVIXDURJ-XACIZNRCSA-N
XLogP2.20
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]-2-(2,5-dimethyl-1H-indol-3-yl)acetamide
CID 46588719
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 5339530
N'-[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]-2-(1H-indol-3-yl)acetohydrazide
CID 31905462
N-(2,3-dichlorophenyl)-2-(2,5-dimethyl-1H-indol-3-yl)acetamide
CID 113212316
N-[(4-cyanophenyl)methyl]-2-(2,5-dimethyl-1H-indol-3-yl)acetamide
CID 46591179
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(2R)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505044
N'-[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]-4-oxo-4-pyrrolidin-1-ylbutanehydrazide
CID 3887038
2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464817
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(4-methylphenyl)acetamide
CID 31855827
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 46450419
2-(2,5-dimethyl-1H-indol-3-yl)-N-(1-morpholin-4-ylbutan-2-yl)acetamide
CID 16673953
methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212303

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide?
The IUPAC name of 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide (CID 7317749) is 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide.
What is the SMILES notation for 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide?
The canonical SMILES for 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide is C/C(=N/NC(=O)Cc1c(C)[nH]c2ccc(C)cc12)[C@H](C)O.
What is the InChIKey of 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide?
The InChIKey is UBVDQEVVIXDURJ-XACIZNRCSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9-5-6-15-14(7-9)13(11(3)17-15)8-16(21)19-18-10(2)12(4)20/h5-7,12,17,20H,8H2,1-4H3,(H,19,21)/b18-10-/t12-/m0/s1.
What are the key properties of 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide?
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide has a molecular weight of 287.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1H-indol-3-yl)-N-[(Z)-[(3S)-3-hydroxybutan-2-ylidene]amino]acetamide is sourced from PubChem (CID 7317749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).