methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate

C15H13N3O2S — CID 3595531

IUPACmethyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NN=Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)14-13(6-7-21-14)18-17-9-10-8-16-12-5-3-2-4-11(10)12/h2-9,16,18H,1H3
InChIKeyMJRGTILOYNDXDS-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.46
Rot. Bonds4

About methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate

methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate (PubChem CID 3595531) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate
PubChem CID3595531
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NN=Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)14-13(6-7-21-14)18-17-9-10-8-16-12-5-3-2-4-11(10)12/h2-9,16,18H,1H3
InChIKeyMJRGTILOYNDXDS-UHFFFAOYSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 51044911
N-(1H-indol-3-ylmethylideneamino)-3,5-dimethoxybenzamide
CID 966844
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxybenzamide
CID 135458765
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 135715615
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-methyloxamide
CID 135814043
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
1-hydroxy-3-(1H-indol-3-ylmethylideneamino)urea
CID 137212579
5-chloro-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-pyridazin-6-one
CID 135606125
2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
CID 135867861
N-[(E)-1H-indol-3-ylmethylideneamino]-1-benzothiophene-3-carboxamide
CID 135647349

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate (CID 3595531) is methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate is COC(=O)c1sccc1NN=Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate?
The InChIKey is MJRGTILOYNDXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-15(19)14-13(6-7-21-14)18-17-9-10-8-16-12-5-3-2-4-11(10)12/h2-9,16,18H,1H3.
What are the key properties of methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate?
methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate is sourced from PubChem (CID 3595531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).