2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate

C20H19ClN3O2- — CID 6901436

IUPAC2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate
SMILESCN1/C(=C\C=N\Nc2ccc(Cl)c(C(=O)[O-])c2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20ClN3O2/c1-20(2)15-6-4-5-7-17(15)24(3)18(20)10-11-22-23-13-8-9-16(21)14(12-13)19(25)26/h4-12,23H,1-3H3,(H,25,26)/p-1/b18-10-,22-11+
InChIKeyIBWFAPNPUHXJAK-GAXJMJBXSA-M
MW368.84 g/mol
LogP3.41
Rot. Bonds4

About 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate

2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate (PubChem CID 6901436) has the molecular formula C20H19ClN3O2- and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate
PubChem CID6901436
Molecular FormulaC20H19ClN3O2-
Molecular Weight368.84 g/mol
Exact Mass368.12
IUPAC Name2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate
SMILESCN1/C(=C\C=N\Nc2ccc(Cl)c(C(=O)[O-])c2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20ClN3O2/c1-20(2)15-6-4-5-7-17(15)24(3)18(20)10-11-22-23-13-8-9-16(21)14(12-13)19(25)26/h4-12,23H,1-3H3,(H,25,26)/p-1/b18-10-,22-11+
InChIKeyIBWFAPNPUHXJAK-GAXJMJBXSA-M
XLogP3.41
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

N'-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]oxamide
CID 129431621
2,5-dimethyl-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]furan-3-carboxamide
CID 3956805
3-hydroxy-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]naphthalene-2-carboxamide
CID 4553526
2-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6906259
N-(4-methylphenyl)-N'-[(Z)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]oxamide
CID 9155558
4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 15945089
4-methyl-2-[(2Z)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135796357
2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6900084
2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline
CID 4073260
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
1-(cyclopropylmethyl)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]urea
CID 110876822
3,4-dimethoxy-N-[(E)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 6900645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate?
The IUPAC name of 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate (CID 6901436) is 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate.
What is the SMILES notation for 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate?
The canonical SMILES for 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate is CN1/C(=C\C=N\Nc2ccc(Cl)c(C(=O)[O-])c2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate?
The InChIKey is IBWFAPNPUHXJAK-GAXJMJBXSA-M. The full InChI is InChI=1S/C20H20ClN3O2/c1-20(2)15-6-4-5-7-17(15)24(3)18(20)10-11-22-23-13-8-9-16(21)14(12-13)19(25)26/h4-12,23H,1-3H3,(H,25,26)/p-1/b18-10-,22-11+.
What are the key properties of 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate?
2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate has a molecular weight of 368.84 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate is sourced from PubChem (CID 6901436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).