2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate

C20H20N3O2- — CID 7346911

IUPAC2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate
SMILESCCCCn1cc(/C=N/Nc2ccccc2C(=O)[O-])c2ccccc21
InChIInChI=1S/C20H21N3O2/c1-2-3-12-23-14-15(16-8-5-7-11-19(16)23)13-21-22-18-10-6-4-9-17(18)20(24)25/h4-11,13-14,22H,2-3,12H2,1H3,(H,24,25)/p-1/b21-13+
InChIKeyCMUKQEBWRCYFTO-FYJGNVAPSA-M
MW334.40 g/mol
LogP3.25
Rot. Bonds7

About 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate

2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate (PubChem CID 7346911) has the molecular formula C20H20N3O2- and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate
PubChem CID7346911
Molecular FormulaC20H20N3O2-
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate
SMILESCCCCn1cc(/C=N/Nc2ccccc2C(=O)[O-])c2ccccc21
InChIInChI=1S/C20H21N3O2/c1-2-3-12-23-14-15(16-8-5-7-11-19(16)23)13-21-22-18-10-6-4-9-17(18)20(24)25/h4-11,13-14,22H,2-3,12H2,1H3,(H,24,25)/p-1/b21-13+
InChIKeyCMUKQEBWRCYFTO-FYJGNVAPSA-M
XLogP3.25
TPSA69.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', '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-[(Z)-(1-butylindol-3-yl)methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818836
N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 74763086
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
3-ethenyl-1-hexylindole
CID 141093384
2-amino-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]benzamide
CID 110512121
(E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine
CID 177447902
2-[3-[(Z)-[(4-butylphenyl)sulfonylhydrazinylidene]methyl]indol-1-yl]acetamide
CID 22775976
2-methyl-N-[(E)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 19060951
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443
[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 4218719
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
CID 3483141
2-(1-butylindol-3-yl)propanedioyl dichloride
CID 156786445

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate?
The IUPAC name of 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate (CID 7346911) is 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate?
The canonical SMILES for 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate is CCCCn1cc(/C=N/Nc2ccccc2C(=O)[O-])c2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate?
The InChIKey is CMUKQEBWRCYFTO-FYJGNVAPSA-M. The full InChI is InChI=1S/C20H21N3O2/c1-2-3-12-23-14-15(16-8-5-7-11-19(16)23)13-21-22-18-10-6-4-9-17(18)20(24)25/h4-11,13-14,22H,2-3,12H2,1H3,(H,24,25)/p-1/b21-13+.
What are the key properties of 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate?
2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate has a molecular weight of 334.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(1-butylindol-3-yl)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 7346911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).