3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide

C19H18N6O — CID 135659012

IUPAC3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C19H18N6O/c1-13-15(14-6-2-3-7-16(14)21-13)12-20-23-19(26)10-11-25-18-9-5-4-8-17(18)22-24-25/h2-9,12,21H,10-11H2,1H3,(H,23,26)/b20-12+
InChIKeyGVXQNMAGBHHOHK-UDWIEESQSA-N
MW346.39 g/mol
LogP2.76
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide (PubChem CID 135659012) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
PubChem CID135659012
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C19H18N6O/c1-13-15(14-6-2-3-7-16(14)21-13)12-20-23-19(26)10-11-25-18-9-5-4-8-17(18)22-24-25/h2-9,12,21H,10-11H2,1H3,(H,23,26)/b20-12+
InChIKeyGVXQNMAGBHHOHK-UDWIEESQSA-N
XLogP2.76
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(benzotriazol-1-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135635859
3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145
3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide
CID 5423366
3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
CID 742345
3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
3-(benzotriazol-1-yl)-N-(pyridin-3-ylmethylideneamino)propanamide
CID 742331
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5424028
3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135517146
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135490295
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135547291

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide (CID 135659012) is 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide?
The InChIKey is GVXQNMAGBHHOHK-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N6O/c1-13-15(14-6-2-3-7-16(14)21-13)12-20-23-19(26)10-11-25-18-9-5-4-8-17(18)22-24-25/h2-9,12,21H,10-11H2,1H3,(H,23,26)/b20-12+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide has a molecular weight of 346.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide is sourced from PubChem (CID 135659012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).