2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide

C20H17N3O2 — CID 21380028

IUPAC2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
SMILESC#CCn1c(C)c(/C=N/NC(=O)c2ccccc2O)c2ccccc21
InChIInChI=1S/C20H17N3O2/c1-3-12-23-14(2)17(15-8-4-6-10-18(15)23)13-21-22-20(25)16-9-5-7-11-19(16)24/h1,4-11,13,24H,12H2,2H3,(H,22,25)/b21-13+
InChIKeyIDFVGKXAXWAXFJ-FYJGNVAPSA-N
MW331.38 g/mol
LogP3.05
Rot. Bonds4

About 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide

2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide (PubChem CID 21380028) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
PubChem CID21380028
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
SMILESC#CCn1c(C)c(/C=N/NC(=O)c2ccccc2O)c2ccccc21
InChIInChI=1S/C20H17N3O2/c1-3-12-23-14(2)17(15-8-4-6-10-18(15)23)13-21-22-20(25)16-9-5-7-11-19(16)24/h1,4-11,13,24H,12H2,2H3,(H,22,25)/b21-13+
InChIKeyIDFVGKXAXWAXFJ-FYJGNVAPSA-N
XLogP3.05
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
CID 126373985
2-amino-N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 110512126
2-bromo-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 17245319
2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126371307
2-hydroxy-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 126378231
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 5427695
N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043423
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126371539
1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine
CID 126046264
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
CID 126411318
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 4299532
2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 17245541

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide (CID 21380028) is 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide is C#CCn1c(C)c(/C=N/NC(=O)c2ccccc2O)c2ccccc21.
What is the InChIKey of 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide?
The InChIKey is IDFVGKXAXWAXFJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-3-12-23-14(2)17(15-8-4-6-10-18(15)23)13-21-22-20(25)16-9-5-7-11-19(16)24/h1,4-11,13,24H,12H2,2H3,(H,22,25)/b21-13+.
What are the key properties of 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide?
2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide has a molecular weight of 331.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 21380028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).