methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate

C22H17ClN2O3 — CID 126398177

IUPACmethyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=N/c3cccc(Cl)c3)c3ccccc32)o1
InChIInChI=1S/C22H17ClN2O3/c1-27-22(26)21-10-9-18(28-21)14-25-13-15(19-7-2-3-8-20(19)25)12-24-17-6-4-5-16(23)11-17/h2-13H,14H2,1H3/b24-12+
InChIKeyRORUXKLNNUKFDC-WYMPLXKRSA-N
MW392.84 g/mol
LogP5.47
Rot. Bonds5

About methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126398177) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126398177
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Namemethyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=N/c3cccc(Cl)c3)c3ccccc32)o1
InChIInChI=1S/C22H17ClN2O3/c1-27-22(26)21-10-9-18(28-21)14-25-13-15(19-7-2-3-8-20(19)25)12-24-17-6-4-5-16(23)11-17/h2-13H,14H2,1H3/b24-12+
InChIKeyRORUXKLNNUKFDC-WYMPLXKRSA-N
XLogP5.47
TPSA56.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[3-[(5-chloro-2-methoxyphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398791
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126397689
3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid
CID 126396153
methyl 5-[[3-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396487
methyl 5-[[3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398847
5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3902657
methyl 5-[[3-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126394867
methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396981
methyl 5-[[3-[(E)-[[2-(4-methoxyphenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398448
methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398157
methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396938

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126398177) is methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=N/c3cccc(Cl)c3)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is RORUXKLNNUKFDC-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c1-27-22(26)21-10-9-18(28-21)14-25-13-15(19-7-2-3-8-20(19)25)12-24-17-6-4-5-16(23)11-17/h2-13H,14H2,1H3/b24-12+.
What are the key properties of methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126398177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).