methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

C22H18N4O5 — CID 126396981

IUPACmethyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)o1
InChIInChI=1S/C22H18N4O5/c1-30-22(27)21-11-10-18(31-21)14-25-13-15(19-4-2-3-5-20(19)25)12-23-24-16-6-8-17(9-7-16)26(28)29/h2-13,24H,14H2,1H3/b23-12-
InChIKeyMOVQYSUTFLAOMI-FMCGGJTJSA-N
MW418.41 g/mol
LogP4.42
Rot. Bonds7

About methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126396981) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126396981
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Namemethyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)o1
InChIInChI=1S/C22H18N4O5/c1-30-22(27)21-11-10-18(31-21)14-25-13-15(19-4-2-3-5-20(19)25)12-23-24-16-6-8-17(9-7-16)26(28)29/h2-13,24H,14H2,1H3/b23-12-
InChIKeyMOVQYSUTFLAOMI-FMCGGJTJSA-N
XLogP4.42
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
methyl 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395958
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443
methyl 5-[[(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392435
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
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-(4-methoxyphenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398448
methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398177
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
methyl 5-[[3-[(5-chloro-2-methoxyphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398791

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126396981) is methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is MOVQYSUTFLAOMI-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-30-22(27)21-11-10-18(31-21)14-25-13-15(19-4-2-3-5-20(19)25)12-23-24-16-6-8-17(9-7-16)26(28)29/h2-13,24H,14H2,1H3/b23-12-.
What are the key properties of methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126396981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).