2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate

C16H11ClN3O2- — CID 135795392

IUPAC2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate
SMILESO=C([O-])c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl
InChIInChI=1S/C16H12ClN3O2/c17-14-6-5-11(7-13(14)16(21)22)20-19-9-10-8-18-15-4-2-1-3-12(10)15/h1-9,18,20H,(H,21,22)/p-1/b19-9+
InChIKeyPAJNKOSCHOIXQH-DJKKODMXSA-M
MW312.74 g/mol
LogP2.63
Rot. Bonds4

About 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate

2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate (PubChem CID 135795392) has the molecular formula C16H11ClN3O2- and a molecular weight of 312.74 g/mol. Its IUPAC name is 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate
PubChem CID135795392
Molecular FormulaC16H11ClN3O2-
Molecular Weight312.74 g/mol
Exact Mass312.05
IUPAC Name2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate
SMILESO=C([O-])c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl
InChIInChI=1S/C16H12ClN3O2/c17-14-6-5-11(7-13(14)16(21)22)20-19-9-10-8-18-15-4-2-1-3-12(10)15/h1-9,18,20H,(H,21,22)/p-1/b19-9+
InChIKeyPAJNKOSCHOIXQH-DJKKODMXSA-M
XLogP2.63
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-5-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]benzoate
CID 7415317
3,5,6-trichloro-N-[(E)-1H-indol-3-ylmethylideneamino]pyridin-2-amine
CID 135683472
2,4-dichloro-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136663043
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
2-chloro-5-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7416481
3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 135641952
N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline
CID 136704769
3-chloro-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135472516
N-(3-chloro-4-methylphenyl)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135684495
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
1-hydroxy-3-(1H-indol-3-ylmethylideneamino)urea
CID 137212579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate?
The IUPAC name of 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate (CID 135795392) is 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate.
What is the SMILES notation for 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate?
The canonical SMILES for 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate is O=C([O-])c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate?
The InChIKey is PAJNKOSCHOIXQH-DJKKODMXSA-M. The full InChI is InChI=1S/C16H12ClN3O2/c17-14-6-5-11(7-13(14)16(21)22)20-19-9-10-8-18-15-4-2-1-3-12(10)15/h1-9,18,20H,(H,21,22)/p-1/b19-9+.
What are the key properties of 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate?
2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate has a molecular weight of 312.74 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate is sourced from PubChem (CID 135795392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).