methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate

C20H18ClN3O3S — CID 126207824

IUPACmethyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H18ClN3O3S/c1-27-20(26)12-24-11-14(17-4-2-3-5-18(17)24)10-22-23-19(25)13-28-16-8-6-15(21)7-9-16/h2-11H,12-13H2,1H3,(H,23,25)/b22-10-
InChIKeyMXKJOQGZSGNICY-YVNNLAQVSA-N
MW415.90 g/mol
LogP3.71
Rot. Bonds7

About methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate (PubChem CID 126207824) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
PubChem CID126207824
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Namemethyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H18ClN3O3S/c1-27-20(26)12-24-11-14(17-4-2-3-5-18(17)24)10-22-23-19(25)13-28-16-8-6-15(21)7-9-16/h2-11H,12-13H2,1H3,(H,23,25)/b22-10-
InChIKeyMXKJOQGZSGNICY-YVNNLAQVSA-N
XLogP3.71
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
CID 126220780
3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid
CID 126217163
2-(4-chlorophenyl)sulfanyl-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153906
methyl 5-[[3-[(E)-[[2-(4-methoxyphenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398448
2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126369473
methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 1153879
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 5458107
ethyl 2-[3-[(Z)-[[2-(4-ethylphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126368555
N-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 92847108
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 5075051
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate (CID 126207824) is methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The InChIKey is MXKJOQGZSGNICY-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-27-20(26)12-24-11-14(17-4-2-3-5-18(17)24)10-22-23-19(25)13-28-16-8-6-15(21)7-9-16/h2-11H,12-13H2,1H3,(H,23,25)/b22-10-.
What are the key properties of methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate has a molecular weight of 415.90 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126207824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).