4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid

C23H18ClN3O2 — CID 3701627

IUPAC4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(NN=Cc2cn(Cc3ccccc3Cl)c3ccccc23)cc1
InChIInChI=1S/C23H18ClN3O2/c24-21-7-3-1-5-17(21)14-27-15-18(20-6-2-4-8-22(20)27)13-25-26-19-11-9-16(10-12-19)23(28)29/h1-13,15,26H,14H2,(H,28,29)
InChIKeyNZPMLNHIMIYNBD-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.49
Rot. Bonds6

About 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid

4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 3701627) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID3701627
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(NN=Cc2cn(Cc3ccccc3Cl)c3ccccc23)cc1
InChIInChI=1S/C23H18ClN3O2/c24-21-7-3-1-5-17(21)14-27-15-18(20-6-2-4-8-22(20)27)13-25-26-19-11-9-16(10-12-19)23(28)29/h1-13,15,26H,14H2,(H,28,29)
InChIKeyNZPMLNHIMIYNBD-UHFFFAOYSA-N
XLogP5.49
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.49
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

[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394
2-anilino-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126385953
methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6864443
ethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6880922
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-morpholin-4-ylacetamide
CID 1277223
trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6577818
N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143817
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126059773
2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid (CID 3701627) is 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(NN=Cc2cn(Cc3ccccc3Cl)c3ccccc23)cc1.
What is the InChIKey of 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is NZPMLNHIMIYNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c24-21-7-3-1-5-17(21)14-27-15-18(20-6-2-4-8-22(20)27)13-25-26-19-11-9-16(10-12-19)23(28)29/h1-13,15,26H,14H2,(H,28,29).
What are the key properties of 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid?
4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 403.87 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 3701627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).